Molecule SMILES: O=CC12CC1OC(=O)N2
Rotational constants A, B, C (GHz): 3.01147, 1.45687, 1.10492
Dipole moment mu (Debye): 4.554
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1040.8982
Zero-point vibrational energy (Hartree): 0.100814
Internal energy at 0 K (Hartree): -473.861032
Internal energy at 298.15 K (Hartree): -473.853687
Enthalpy at 298.15 K (Hartree): -473.852742
Free energy at 298.15 K (Hartree): -473.893044
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1473.5222813811
Atomization energy at 298.15 K (kcal/mol): -1481.356103737
Atomization enthalpy at 298.15 K (kcal/mol): -1489.059404221
Atomization free energy at 298.15 K (kcal/mol): -1376.962451479