Molecule SMILES: CC12C3CN1C2(CO)C3
Rotational constants A, B, C (GHz): 2.55483, 1.4806, 1.25398
Dipole moment mu (Debye): 2.5889
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1107.1123
Zero-point vibrational energy (Hartree): 0.171316
Internal energy at 0 K (Hartree): -403.086304
Internal energy at 298.15 K (Hartree): -403.077831
Enthalpy at 298.15 K (Hartree): -403.076887
Free energy at 298.15 K (Hartree): -403.119362
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1887.206334613
Atomization energy at 298.15 K (kcal/mol): -1899.6648982991
Atomization enthalpy at 298.15 K (kcal/mol): -1910.926802322
Atomization free energy at 298.15 K (kcal/mol): -1751.7020411531