Molecule SMILES: OC1CN(C=O)C2CC12
Rotational constants A, B, C (GHz): 3.09411, 1.25536, 0.98007
Dipole moment mu (Debye): 3.1528
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1190.3548
Zero-point vibrational energy (Hartree): 0.148528
Internal energy at 0 K (Hartree): -439.096713
Internal energy at 298.15 K (Hartree): -439.088452
Enthalpy at 298.15 K (Hartree): -439.087508
Free energy at 298.15 K (Hartree): -439.130147
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1757.4048429451
Atomization energy at 298.15 K (kcal/mol): -1768.2187055421
Atomization enthalpy at 298.15 K (kcal/mol): -1778.294617555
Atomization free energy at 298.15 K (kcal/mol): -1635.251430969