Molecule SMILES: CC12CC(CC=O)C1N2
Rotational constants A, B, C (GHz): 4.21988, 0.86707, 0.81233
Dipole moment mu (Debye): 2.2863
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1459.0502
Zero-point vibrational energy (Hartree): 0.169567
Internal energy at 0 K (Hartree): -403.121574
Internal energy at 298.15 K (Hartree): -403.112394
Enthalpy at 298.15 K (Hartree): -403.11145
Free energy at 298.15 K (Hartree): -403.156501
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1909.3385770431
Atomization energy at 298.15 K (kcal/mol): -1921.3534918661
Atomization enthalpy at 298.15 K (kcal/mol): -1932.615395889
Atomization free energy at 298.15 K (kcal/mol): -1775.0070979041