Molecule SMILES: CC1(CN(C1=O)C=O)C
Rotational constants A, B, C (GHz): 3.05553, 1.14791, 1.02647
Dipole moment mu (Debye): 5.698
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1233.1368
Zero-point vibrational energy (Hartree): 0.14565
Internal energy at 0 K (Hartree): -439.136854
Internal energy at 298.15 K (Hartree): -439.127419
Enthalpy at 298.15 K (Hartree): -439.126475
Free energy at 298.15 K (Hartree): -439.171255
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1782.5936817141
Atomization energy at 298.15 K (kcal/mol): -1792.670848745
Atomization enthalpy at 298.15 K (kcal/mol): -1802.7467607581
Atomization free energy at 298.15 K (kcal/mol): -1661.047070941