Molecule SMILES: CC1CC(C=O)N1C=O
Rotational constants A, B, C (GHz): 1.80224, 1.58722, 1.00142
Dipole moment mu (Debye): 3.6761
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1221.5748
Zero-point vibrational energy (Hartree): 0.145744
Internal energy at 0 K (Hartree): -439.1074
Internal energy at 298.15 K (Hartree): -439.098069
Enthalpy at 298.15 K (Hartree): -439.097125
Free energy at 298.15 K (Hartree): -439.142697
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1764.1110316281
Atomization energy at 298.15 K (kcal/mol): -1774.2534595951
Atomization enthalpy at 298.15 K (kcal/mol): -1784.3293716081
Atomization free energy at 298.15 K (kcal/mol): -1643.1266689191