Molecule SMILES: CC1CN=COCC1O
Rotational constants A, B, C (GHz): 2.31429, 1.57904, 1.13633
Dipole moment mu (Debye): 2.0799
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1125.2516
Zero-point vibrational energy (Hartree): 0.171668
Internal energy at 0 K (Hartree): -440.284559
Internal energy at 298.15 K (Hartree): -440.275598
Enthalpy at 298.15 K (Hartree): -440.274654
Free energy at 298.15 K (Hartree): -440.318068
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1874.937278645
Atomization energy at 298.15 K (kcal/mol): -1887.08899043
Atomization enthalpy at 298.15 K (kcal/mol): -1898.350894453
Atomization free energy at 298.15 K (kcal/mol): -1739.459968072