Molecule SMILES: CC12CN1C(=O)C2CO
Rotational constants A, B, C (GHz): 2.51748, 1.40607, 1.07501
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1159.3974
Zero-point vibrational energy (Hartree): 0.14666
Internal energy at 0 K (Hartree): -439.065222
Internal energy at 298.15 K (Hartree): -439.056403
Enthalpy at 298.15 K (Hartree): -439.055459
Free energy at 298.15 K (Hartree): -439.098731
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1737.6439570261
Atomization energy at 298.15 K (kcal/mol): -1748.107669601
Atomization enthalpy at 298.15 K (kcal/mol): -1758.183581614
Atomization free energy at 298.15 K (kcal/mol): -1615.537608225