Molecule SMILES: CC12CC3C1N3C2C=O
Rotational constants A, B, C (GHz): 2.56942, 1.70666, 1.38465
Dipole moment mu (Debye): 3.7786
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 997.3017
Zero-point vibrational energy (Hartree): 0.146731
Internal energy at 0 K (Hartree): -401.888687
Internal energy at 298.15 K (Hartree): -401.880766
Enthalpy at 298.15 K (Hartree): -401.879821
Free energy at 298.15 K (Hartree): -401.921136
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1763.542508474
Atomization energy at 298.15 K (kcal/mol): -1774.5703516401
Atomization enthalpy at 298.15 K (kcal/mol): -1784.645636144
Atomization free energy at 298.15 K (kcal/mol): -1641.0270238051