Molecule SMILES: CC12CN3C1C3(CO)C2
Rotational constants A, B, C (GHz): 3.94801, 1.1547, 1.08581
Dipole moment mu (Debye): 2.554
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1197.1989
Zero-point vibrational energy (Hartree): 0.170997
Internal energy at 0 K (Hartree): -403.084181
Internal energy at 298.15 K (Hartree): -403.07575
Enthalpy at 298.15 K (Hartree): -403.074806
Free energy at 298.15 K (Hartree): -403.117129
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1885.874133006
Atomization energy at 298.15 K (kcal/mol): -1898.3590520701
Atomization enthalpy at 298.15 K (kcal/mol): -1909.620956093
Atomization free energy at 298.15 K (kcal/mol): -1750.300813556