Molecule SMILES: CC12C3C4N3C1CC24O
Rotational constants A, B, C (GHz): 2.32629, 2.10109, 1.76236
Dipole moment mu (Debye): 1.2136
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 892.8929
Zero-point vibrational energy (Hartree): 0.147465
Internal energy at 0 K (Hartree): -401.862558
Internal energy at 298.15 K (Hartree): -401.855049
Enthalpy at 298.15 K (Hartree): -401.854105
Free energy at 298.15 K (Hartree): -401.893951
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1747.146325813
Atomization energy at 298.15 K (kcal/mol): -1758.4327026871
Atomization enthalpy at 298.15 K (kcal/mol): -1768.5086147
Atomization free energy at 298.15 K (kcal/mol): -1623.9681916401