Molecule SMILES: CC12NC1CC21CC1O
Rotational constants A, B, C (GHz): 2.60955, 1.53337, 1.20319
Dipole moment mu (Debye): 1.1513
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1102.2417
Zero-point vibrational energy (Hartree): 0.170098
Internal energy at 0 K (Hartree): -403.083011
Internal energy at 298.15 K (Hartree): -403.07427
Enthalpy at 298.15 K (Hartree): -403.073326
Free energy at 298.15 K (Hartree): -403.115848
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1885.139947476
Atomization energy at 298.15 K (kcal/mol): -1897.4303387501
Atomization enthalpy at 298.15 K (kcal/mol): -1908.692242773
Atomization free energy at 298.15 K (kcal/mol): -1749.4969745271