Molecule SMILES: N#CC1OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.81857, 1.45856, 1.29884
Dipole moment mu (Debye): 4.7881
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 972.4442
Zero-point vibrational energy (Hartree): 0.126441
Internal energy at 0 K (Hartree): -400.724032
Internal energy at 298.15 K (Hartree): -400.717347
Enthalpy at 298.15 K (Hartree): -400.716403
Free energy at 298.15 K (Hartree): -400.755189
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1660.562633993
Atomization energy at 298.15 K (kcal/mol): -1670.588972795
Atomization enthalpy at 298.15 K (kcal/mol): -1679.478892798
Atomization free energy at 298.15 K (kcal/mol): -1550.607369468