Molecule SMILES: CC12CCC(=O)CC1N2
Rotational constants A, B, C (GHz): 3.21878, 1.26193, 1.07517
Dipole moment mu (Debye): 1.5567
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1179.1823
Zero-point vibrational energy (Hartree): 0.171822
Internal energy at 0 K (Hartree): -403.165624
Internal energy at 298.15 K (Hartree): -403.157225
Enthalpy at 298.15 K (Hartree): -403.156281
Free energy at 298.15 K (Hartree): -403.19891
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1936.980348493
Atomization energy at 298.15 K (kcal/mol): -1949.485347845
Atomization enthalpy at 298.15 K (kcal/mol): -1960.747251868
Atomization free energy at 298.15 K (kcal/mol): -1801.6191270851