Molecule SMILES: N#CC12CCC=C1CO2
Rotational constants A, B, C (GHz): 2.36094, 1.81461, 1.32518
Dipole moment mu (Debye): 4.5739
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 990.6186
Zero-point vibrational energy (Hartree): 0.125288
Internal energy at 0 K (Hartree): -400.725273
Internal energy at 298.15 K (Hartree): -400.717844
Enthalpy at 298.15 K (Hartree): -400.716899
Free energy at 298.15 K (Hartree): -400.757203
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1661.3413726621
Atomization energy at 298.15 K (kcal/mol): -1670.9008447681
Atomization enthalpy at 298.15 K (kcal/mol): -1679.790137262
Atomization free energy at 298.15 K (kcal/mol): -1551.871172594