Molecule SMILES: C1CC=CN(C=C1)C=O
Rotational constants A, B, C (GHz): 3.40767, 1.21262, 0.91992
Dipole moment mu (Debye): 3.0746
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1245.9948
Zero-point vibrational energy (Hartree): 0.150184
Internal energy at 0 K (Hartree): -401.987884
Internal energy at 298.15 K (Hartree): -401.979986
Enthalpy at 298.15 K (Hartree): -401.979042
Free energy at 298.15 K (Hartree): -402.020671
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1825.789518747
Atomization energy at 298.15 K (kcal/mol): -1836.8317946201
Atomization enthalpy at 298.15 K (kcal/mol): -1846.907706633
Atomization free energy at 298.15 K (kcal/mol): -1703.48613212