Molecule SMILES: N#CC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.87273, 1.42084, 1.2666
Dipole moment mu (Debye): 5.4423
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 987.1646
Zero-point vibrational energy (Hartree): 0.126595
Internal energy at 0 K (Hartree): -400.725702
Internal energy at 298.15 K (Hartree): -400.718992
Enthalpy at 298.15 K (Hartree): -400.718048
Free energy at 298.15 K (Hartree): -400.756958
Heat capacity at 298.15 K (cal/mol K): 26.583
Atomization energy at 0 K (kcal/mol): -1661.6105740231
Atomization energy at 298.15 K (kcal/mol): -1671.6212251001
Atomization enthalpy at 298.15 K (kcal/mol): -1680.511145103
Atomization free energy at 298.15 K (kcal/mol): -1551.717432889