Molecule SMILES: CC1(NCC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.17925, 1.55621, 1.3567
Dipole moment mu (Debye): 1.3372
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1044.0573
Zero-point vibrational energy (Hartree): 0.134824
Internal energy at 0 K (Hartree): -455.17754
Internal energy at 298.15 K (Hartree): -455.168351
Enthalpy at 298.15 K (Hartree): -455.167407
Free energy at 298.15 K (Hartree): -455.211629
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -1659.5203415441
Atomization energy at 298.15 K (kcal/mol): -1668.862695536
Atomization enthalpy at 298.15 K (kcal/mol): -1678.3456115441
Atomization free energy at 298.15 K (kcal/mol): -1544.15532193