Molecule SMILES: CC12CN(C1)C(C2)C=O
Rotational constants A, B, C (GHz): 3.25803, 1.27984, 1.12935
Dipole moment mu (Debye): 2.5268
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1150.3765
Zero-point vibrational energy (Hartree): 0.171489
Internal energy at 0 K (Hartree): -403.127544
Internal energy at 298.15 K (Hartree): -403.119372
Enthalpy at 298.15 K (Hartree): -403.118428
Free energy at 298.15 K (Hartree): -403.1604
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1913.084805773
Atomization energy at 298.15 K (kcal/mol): -1925.7322496681
Atomization enthalpy at 298.15 K (kcal/mol): -1936.994153691
Atomization free energy at 298.15 K (kcal/mol): -1777.453755495