Molecule SMILES: CC1CC1(O)CNC=O
Rotational constants A, B, C (GHz): 3.50389, 1.01779, 0.91286
Dipole moment mu (Debye): 4.5476
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1344.3936
Zero-point vibrational energy (Hartree): 0.1699
Internal energy at 0 K (Hartree): -440.30212
Internal energy at 298.15 K (Hartree): -440.292448
Enthalpy at 298.15 K (Hartree): -440.291504
Free energy at 298.15 K (Hartree): -440.336857
Heat capacity at 298.15 K (cal/mol K): 35.762
Atomization energy at 0 K (kcal/mol): -1885.9569641941
Atomization energy at 298.15 K (kcal/mol): -1897.66251708
Atomization enthalpy at 298.15 K (kcal/mol): -1908.924421103
Atomization free energy at 298.15 K (kcal/mol): -1751.250234673