Molecule SMILES: CC12CCC3C(O)C1N23
Rotational constants A, B, C (GHz): 2.74138, 1.6293, 1.45247
Dipole moment mu (Debye): 1.5749
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1012.3219
Zero-point vibrational energy (Hartree): 0.172473
Internal energy at 0 K (Hartree): -403.125902
Internal energy at 298.15 K (Hartree): -403.117951
Enthalpy at 298.15 K (Hartree): -403.117006
Free energy at 298.15 K (Hartree): -403.157803
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1912.0544359951
Atomization energy at 298.15 K (kcal/mol): -1924.8405593791
Atomization enthalpy at 298.15 K (kcal/mol): -1936.101835893
Atomization free energy at 298.15 K (kcal/mol): -1775.8241146221