Molecule SMILES: CC12CN3C1CC23CO
Rotational constants A, B, C (GHz): 2.73354, 1.38678, 1.35009
Dipole moment mu (Debye): 2.6958
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1087.8365
Zero-point vibrational energy (Hartree): 0.170622
Internal energy at 0 K (Hartree): -403.053798
Internal energy at 298.15 K (Hartree): -403.045387
Enthalpy at 298.15 K (Hartree): -403.044442
Free energy at 298.15 K (Hartree): -403.08657
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1866.808527059
Atomization energy at 298.15 K (kcal/mol): -1879.3059963031
Atomization enthalpy at 298.15 K (kcal/mol): -1890.567272817
Atomization free energy at 298.15 K (kcal/mol): -1731.124766025