Molecule SMILES: CCC12CC3NC1C3O2
Rotational constants A, B, C (GHz): 3.57094, 1.35498, 1.31434
Dipole moment mu (Debye): 1.622
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1072.0551
Zero-point vibrational energy (Hartree): 0.172701
Internal energy at 0 K (Hartree): -403.101608
Internal energy at 298.15 K (Hartree): -403.09409
Enthalpy at 298.15 K (Hartree): -403.093146
Free energy at 298.15 K (Hartree): -403.133608
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1896.809732349
Atomization energy at 298.15 K (kcal/mol): -1909.8675671301
Atomization enthalpy at 298.15 K (kcal/mol): -1921.129471153
Atomization free energy at 298.15 K (kcal/mol): -1760.641534367