Molecule SMILES: C1CN(CC1=O)C=O
Rotational constants A, B, C (GHz): 4.43461, 1.44699, 1.14325
Dipole moment mu (Debye): 3.8348
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 988.368
Zero-point vibrational energy (Hartree): 0.119315
Internal energy at 0 K (Hartree): -399.851389
Internal energy at 298.15 K (Hartree): -399.844054
Enthalpy at 298.15 K (Hartree): -399.84311
Free energy at 298.15 K (Hartree): -399.883793
Heat capacity at 298.15 K (cal/mol K): 26.181
Atomization energy at 0 K (kcal/mol): -1507.652495891
Atomization energy at 298.15 K (kcal/mol): -1516.381146081
Atomization enthalpy at 298.15 K (kcal/mol): -1524.678697588
Atomization free energy at 298.15 K (kcal/mol): -1407.350829822