Molecule SMILES: C(CO)C(=NO)CC#N
Rotational constants A, B, C (GHz): 1.6622, 1.16761, 0.69457
Dipole moment mu (Debye): 4.7616
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1531.6704
Zero-point vibrational energy (Hartree): 0.133195
Internal energy at 0 K (Hartree): -455.110105
Internal energy at 298.15 K (Hartree): -455.099908
Enthalpy at 298.15 K (Hartree): -455.098964
Free energy at 298.15 K (Hartree): -455.146688
Heat capacity at 298.15 K (cal/mol K): 35.169
Atomization energy at 0 K (kcal/mol): -1617.204272129
Atomization energy at 298.15 K (kcal/mol): -1625.914097049
Atomization enthalpy at 298.15 K (kcal/mol): -1635.397013057
Atomization free energy at 298.15 K (kcal/mol): -1503.404259961