Molecule SMILES: CC12CC3C(O)C1N23
Rotational constants A, B, C (GHz): 4.0806, 1.80362, 1.75716
Dipole moment mu (Debye): 1.4263
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 832.4749
Zero-point vibrational energy (Hartree): 0.142727
Internal energy at 0 K (Hartree): -363.808444
Internal energy at 298.15 K (Hartree): -363.801322
Enthalpy at 298.15 K (Hartree): -363.800378
Free energy at 298.15 K (Hartree): -363.839321
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1617.0373547351
Atomization energy at 298.15 K (kcal/mol): -1627.6773973391
Atomization enthalpy at 298.15 K (kcal/mol): -1637.160940856
Atomization free energy at 298.15 K (kcal/mol): -1502.662544323