Molecule SMILES: CCC1CC1(O)C(N)=O
Rotational constants A, B, C (GHz): 3.12863, 0.98622, 0.87171
Dipole moment mu (Debye): 2.9102
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1412.6855
Zero-point vibrational energy (Hartree): 0.169488
Internal energy at 0 K (Hartree): -440.31523
Internal energy at 298.15 K (Hartree): -440.305221
Enthalpy at 298.15 K (Hartree): -440.304277
Free energy at 298.15 K (Hartree): -440.350111
Heat capacity at 298.15 K (cal/mol K): 37.341
Atomization energy at 0 K (kcal/mol): -1894.1836071841
Atomization energy at 298.15 K (kcal/mol): -1905.6776895371
Atomization enthalpy at 298.15 K (kcal/mol): -1916.9395935601
Atomization free energy at 298.15 K (kcal/mol): -1759.5672389591