Molecule SMILES: CCC12CC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.46468, 1.46853, 1.1865
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1143.1894
Zero-point vibrational energy (Hartree): 0.170801
Internal energy at 0 K (Hartree): -403.086615
Internal energy at 298.15 K (Hartree): -403.077973
Enthalpy at 298.15 K (Hartree): -403.077029
Free energy at 298.15 K (Hartree): -403.119862
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1887.4014899121
Atomization energy at 298.15 K (kcal/mol): -1899.7540045771
Atomization enthalpy at 298.15 K (kcal/mol): -1911.0159086
Atomization free energy at 298.15 K (kcal/mol): -1752.0157956531