Molecule SMILES: CCN1C=CCOC1=O
Rotational constants A, B, C (GHz): 2.82634, 1.46252, 1.04719
Dipole moment mu (Debye): 4.092
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1157.4961
Zero-point vibrational energy (Hartree): 0.148509
Internal energy at 0 K (Hartree): -439.136639
Internal energy at 298.15 K (Hartree): -439.128071
Enthalpy at 298.15 K (Hartree): -439.127126
Free energy at 298.15 K (Hartree): -439.170406
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1782.458767279
Atomization energy at 298.15 K (kcal/mol): -1793.079984613
Atomization enthalpy at 298.15 K (kcal/mol): -1803.155269117
Atomization free energy at 298.15 K (kcal/mol): -1660.5143158001