Molecule SMILES: CC1C2N=COC12C#C
Rotational constants A, B, C (GHz): 2.77822, 1.5339, 1.27236
Dipole moment mu (Debye): 1.2824
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1029.5223
Zero-point vibrational energy (Hartree): 0.12353
Internal energy at 0 K (Hartree): -400.709915
Internal energy at 298.15 K (Hartree): -400.701858
Enthalpy at 298.15 K (Hartree): -400.700914
Free energy at 298.15 K (Hartree): -400.742386
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1651.70408944
Atomization energy at 298.15 K (kcal/mol): -1660.8694858941
Atomization enthalpy at 298.15 K (kcal/mol): -1669.759405897
Atomization free energy at 298.15 K (kcal/mol): -1542.573371741