Molecule SMILES: CC1N=COCC=C1C
Rotational constants A, B, C (GHz): 2.31187, 1.62587, 1.14574
Dipole moment mu (Debye): 1.7841
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1143.9868
Zero-point vibrational energy (Hartree): 0.170997
Internal energy at 0 K (Hartree): -403.153617
Internal energy at 298.15 K (Hartree): -403.144561
Enthalpy at 298.15 K (Hartree): -403.143617
Free energy at 298.15 K (Hartree): -403.187384
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1929.44584793
Atomization energy at 298.15 K (kcal/mol): -1941.538573869
Atomization enthalpy at 298.15 K (kcal/mol): -1952.800477892
Atomization free energy at 298.15 K (kcal/mol): -1794.386458351