Molecule SMILES: CC#CC1CC1NC=O
Rotational constants A, B, C (GHz): 3.10293, 0.82171, 0.68221
Dipole moment mu (Debye): 4.1113
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1640.7558
Zero-point vibrational energy (Hartree): 0.145961
Internal energy at 0 K (Hartree): -401.938404
Internal energy at 298.15 K (Hartree): -401.928424
Enthalpy at 298.15 K (Hartree): -401.92748
Free energy at 298.15 K (Hartree): -401.975446
Heat capacity at 298.15 K (cal/mol K): 34.363
Atomization energy at 0 K (kcal/mol): -1794.7403734271
Atomization energy at 298.15 K (kcal/mol): -1804.4761755621
Atomization enthalpy at 298.15 K (kcal/mol): -1814.552087575
Atomization free energy at 298.15 K (kcal/mol): -1675.1070375951