Molecule SMILES: CC1(NC=CC1=O)C=O
Rotational constants A, B, C (GHz): 2.1781, 1.70507, 1.39177
Dipole moment mu (Debye): 2.923
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 998.29
Zero-point vibrational energy (Hartree): 0.123624
Internal energy at 0 K (Hartree): -437.933672
Internal energy at 298.15 K (Hartree): -437.925318
Enthalpy at 298.15 K (Hartree): -437.924374
Free energy at 298.15 K (Hartree): -437.966617
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1655.43776799
Atomization energy at 298.15 K (kcal/mol): -1664.4161667621
Atomization enthalpy at 298.15 K (kcal/mol): -1673.306086765
Atomization free energy at 298.15 K (kcal/mol): -1546.348465885