Molecule SMILES: CC(=O)C1CN=CO1
Rotational constants A, B, C (GHz): 4.29911, 1.60694, 1.39575
Dipole moment mu (Debye): 3.212
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 904.1636
Zero-point vibrational energy (Hartree): 0.118503
Internal energy at 0 K (Hartree): -399.827702
Internal energy at 298.15 K (Hartree): -399.820024
Enthalpy at 298.15 K (Hartree): -399.81908
Free energy at 298.15 K (Hartree): -399.86072
Heat capacity at 298.15 K (cal/mol K): 26.612
Atomization energy at 0 K (kcal/mol): -1492.788690208
Atomization energy at 298.15 K (kcal/mol): -1501.302104811
Atomization enthalpy at 298.15 K (kcal/mol): -1509.599656318
Atomization free energy at 298.15 K (kcal/mol): -1392.872314665