Molecule SMILES: CN=COCC#CC=O
Rotational constants A, B, C (GHz): 3.55352, 0.57493, 0.50915
Dipole moment mu (Debye): 2.2006
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 2069.6918
Zero-point vibrational energy (Hartree): 0.120487
Internal energy at 0 K (Hartree): -437.844876
Internal energy at 298.15 K (Hartree): -437.834648
Enthalpy at 298.15 K (Hartree): -437.833704
Free energy at 298.15 K (Hartree): -437.882557
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1599.717478826
Atomization energy at 298.15 K (kcal/mol): -1607.519925732
Atomization enthalpy at 298.15 K (kcal/mol): -1616.409845735
Atomization free energy at 298.15 K (kcal/mol): -1493.600059345