Molecule SMILES: CC12CC1(C)OC(=O)N2
Rotational constants A, B, C (GHz): 2.66187, 1.56608, 1.20112
Dipole moment mu (Debye): 4.9949
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1076.6115
Zero-point vibrational energy (Hartree): 0.147012
Internal energy at 0 K (Hartree): -439.133813
Internal energy at 298.15 K (Hartree): -439.125309
Enthalpy at 298.15 K (Hartree): -439.124365
Free energy at 298.15 K (Hartree): -439.166411
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1780.6854268451
Atomization energy at 298.15 K (kcal/mol): -1791.3468047551
Atomization enthalpy at 298.15 K (kcal/mol): -1801.4227167681
Atomization free energy at 298.15 K (kcal/mol): -1658.007417345