Molecule SMILES: CC1CC(=N)OC(=O)N1
Rotational constants A, B, C (GHz): 2.01887, 1.76148, 0.9779
Dipole moment mu (Debye): 4.3669
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1174.7132
Zero-point vibrational energy (Hartree): 0.137225
Internal energy at 0 K (Hartree): -455.214089
Internal energy at 298.15 K (Hartree): -455.205792
Enthalpy at 298.15 K (Hartree): -455.204848
Free energy at 298.15 K (Hartree): -455.247322
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1682.4551679851
Atomization energy at 298.15 K (kcal/mol): -1692.357260005
Atomization enthalpy at 298.15 K (kcal/mol): -1701.8401760131
Atomization free energy at 298.15 K (kcal/mol): -1566.5530006671