Molecule SMILES: N#CC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.21387, 1.42382, 1.10861
Dipole moment mu (Debye): 5.362
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1072.7022
Zero-point vibrational energy (Hartree): 0.125847
Internal energy at 0 K (Hartree): -400.75469
Internal energy at 298.15 K (Hartree): -400.747273
Enthalpy at 298.15 K (Hartree): -400.746329
Free energy at 298.15 K (Hartree): -400.786925
Heat capacity at 298.15 K (cal/mol K): 28.158
Atomization energy at 0 K (kcal/mol): -1679.800804915
Atomization energy at 298.15 K (kcal/mol): -1689.3678071291
Atomization enthalpy at 298.15 K (kcal/mol): -1698.257727132
Atomization free energy at 298.15 K (kcal/mol): -1570.521995092