Molecule SMILES: CC1CC(=NO)C(=O)N1
Rotational constants A, B, C (GHz): 2.88022, 1.27422, 0.99451
Dipole moment mu (Debye): 3.8378
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1200.3935
Zero-point vibrational energy (Hartree): 0.136158
Internal energy at 0 K (Hartree): -455.146791
Internal energy at 298.15 K (Hartree): -455.138162
Enthalpy at 298.15 K (Hartree): -455.137218
Free energy at 298.15 K (Hartree): -455.180447
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1640.2250673031
Atomization energy at 298.15 K (kcal/mol): -1649.918826335
Atomization enthalpy at 298.15 K (kcal/mol): -1659.4017423431
Atomization free energy at 298.15 K (kcal/mol): -1524.5883362921