Molecule SMILES: C1CC(C1)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.39536, 1.21227, 0.92356
Dipole moment mu (Debye): 3.4533
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1290.407
Zero-point vibrational energy (Hartree): 0.147879
Internal energy at 0 K (Hartree): -439.120516
Internal energy at 298.15 K (Hartree): -439.111882
Enthalpy at 298.15 K (Hartree): -439.110938
Free energy at 298.15 K (Hartree): -439.154487
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1772.341439672
Atomization energy at 298.15 K (kcal/mol): -1782.921241412
Atomization enthalpy at 298.15 K (kcal/mol): -1792.997153425
Atomization free energy at 298.15 K (kcal/mol): -1650.525000029