Molecule SMILES: N=COCC#N
Rotational constants A, B, C (GHz): 9.90773, 2.00413, 1.75551
Dipole moment mu (Debye): 3.3728
Isotropic polarizability alpha (Bohr^3): 45.57
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 646.0972
Zero-point vibrational energy (Hartree): 0.07256
Internal energy at 0 K (Hartree): -301.345683
Internal energy at 298.15 K (Hartree): -301.339414
Enthalpy at 298.15 K (Hartree): -301.33847
Free energy at 298.15 K (Hartree): -301.376371
Heat capacity at 298.15 K (cal/mol K): 20.023
Atomization energy at 0 K (kcal/mol): -986.427832766
Atomization energy at 298.15 K (kcal/mol): -991.381388812
Atomization enthalpy at 298.15 K (kcal/mol): -996.715215312
Atomization free energy at 298.15 K (kcal/mol): -923.307957474