Molecule SMILES: N=C1CC(C=O)=CCO1
Rotational constants A, B, C (GHz): 2.95561, 1.24252, 0.89575
Dipole moment mu (Debye): 4.8064
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1230.2311
Zero-point vibrational energy (Hartree): 0.124263
Internal energy at 0 K (Hartree): -437.915713
Internal energy at 298.15 K (Hartree): -437.907478
Enthalpy at 298.15 K (Hartree): -437.906534
Free energy at 298.15 K (Hartree): -437.949884
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1644.168333859
Atomization energy at 298.15 K (kcal/mol): -1653.2214062021
Atomization enthalpy at 298.15 K (kcal/mol): -1662.111326205
Atomization free energy at 298.15 K (kcal/mol): -1535.848357788