Molecule SMILES: CC1(CO1)C1CN1C=O
Rotational constants A, B, C (GHz): 2.78115, 1.22144, 1.17621
Dipole moment mu (Debye): 4.9952
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1150.6612
Zero-point vibrational energy (Hartree): 0.145659
Internal energy at 0 K (Hartree): -439.055619
Internal energy at 298.15 K (Hartree): -439.046691
Enthalpy at 298.15 K (Hartree): -439.045747
Free energy at 298.15 K (Hartree): -439.089626
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1731.6179880991
Atomization energy at 298.15 K (kcal/mol): -1742.013302193
Atomization enthalpy at 298.15 K (kcal/mol): -1752.089214206
Atomization free energy at 298.15 K (kcal/mol): -1609.82413878