Molecule SMILES: N=COCC1CO1
Rotational constants A, B, C (GHz): 6.96165, 1.50077, 1.31464
Dipole moment mu (Debye): 3.9173
Isotropic polarizability alpha (Bohr^3): 56.06
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 884.4108
Zero-point vibrational energy (Hartree): 0.112774
Internal energy at 0 K (Hartree): -361.677841
Internal energy at 298.15 K (Hartree): -361.670668
Enthalpy at 298.15 K (Hartree): -361.669724
Free energy at 298.15 K (Hartree): -361.709863
Heat capacity at 298.15 K (cal/mol K): 24.483
Atomization energy at 0 K (kcal/mol): -1302.597614907
Atomization energy at 298.15 K (kcal/mol): -1310.538741302
Atomization enthalpy at 298.15 K (kcal/mol): -1318.243924313
Atomization free energy at 298.15 K (kcal/mol): -1211.183358805