Molecule SMILES: CC12CC3(O)CC1N2C3
Rotational constants A, B, C (GHz): 3.27547, 1.49307, 1.39647
Dipole moment mu (Debye): 1.202
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1020.7556
Zero-point vibrational energy (Hartree): 0.172539
Internal energy at 0 K (Hartree): -403.1508
Internal energy at 298.15 K (Hartree): -403.143121
Enthalpy at 298.15 K (Hartree): -403.142177
Free energy at 298.15 K (Hartree): -403.182192
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1927.6781550771
Atomization energy at 298.15 K (kcal/mol): -1940.634960909
Atomization enthalpy at 298.15 K (kcal/mol): -1951.896864932
Atomization free energy at 298.15 K (kcal/mol): -1791.128431623