Molecule SMILES: CC(=NO)C1CN=CO1
Rotational constants A, B, C (GHz): 4.19337, 0.96132, 0.94619
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1272.2884
Zero-point vibrational energy (Hartree): 0.135443
Internal energy at 0 K (Hartree): -455.118511
Internal energy at 298.15 K (Hartree): -455.109614
Enthalpy at 298.15 K (Hartree): -455.10867
Free energy at 298.15 K (Hartree): -455.153406
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1622.4791127831
Atomization energy at 298.15 K (kcal/mol): -1632.004699403
Atomization enthalpy at 298.15 K (kcal/mol): -1641.487615411
Atomization free energy at 298.15 K (kcal/mol): -1507.619865423