Molecule SMILES: CC12CC1(O)C1CN1C2
Rotational constants A, B, C (GHz): 2.4379, 1.7883, 1.40912
Dipole moment mu (Debye): 1.3881
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1013.4994
Zero-point vibrational energy (Hartree): 0.17119
Internal energy at 0 K (Hartree): -403.115496
Internal energy at 298.15 K (Hartree): -403.107194
Enthalpy at 298.15 K (Hartree): -403.10625
Free energy at 298.15 K (Hartree): -403.147666
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1905.5245773411
Atomization energy at 298.15 K (kcal/mol): -1918.090445066
Atomization enthalpy at 298.15 K (kcal/mol): -1929.352349089
Atomization free energy at 298.15 K (kcal/mol): -1769.463055889