Molecule SMILES: CC(NC(N)=O)C1CC1
Rotational constants A, B, C (GHz): 3.04537, 0.89928, 0.8077
Dipole moment mu (Debye): 3.4912
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1510.5298
Zero-point vibrational energy (Hartree): 0.182218
Internal energy at 0 K (Hartree): -420.440605
Internal energy at 298.15 K (Hartree): -420.430436
Enthalpy at 298.15 K (Hartree): -420.429492
Free energy at 298.15 K (Hartree): -420.476696
Heat capacity at 298.15 K (cal/mol K): 37.437
Atomization energy at 0 K (kcal/mol): -1960.586609564
Atomization energy at 298.15 K (kcal/mol): -1972.868843221
Atomization enthalpy at 298.15 K (kcal/mol): -1984.723743249
Atomization free energy at 298.15 K (kcal/mol): -1819.991963096