Molecule SMILES: CC12C3CC(O)C1CN23
Rotational constants A, B, C (GHz): 2.48542, 1.68217, 1.45678
Dipole moment mu (Debye): 0.6992
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1013.4673
Zero-point vibrational energy (Hartree): 0.172301
Internal energy at 0 K (Hartree): -403.116731
Internal energy at 298.15 K (Hartree): -403.108771
Enthalpy at 298.15 K (Hartree): -403.107827
Free energy at 298.15 K (Hartree): -403.148741
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1906.2995509561
Atomization energy at 298.15 K (kcal/mol): -1919.0800267591
Atomization enthalpy at 298.15 K (kcal/mol): -1930.341930782
Atomization free energy at 298.15 K (kcal/mol): -1770.137628064