Molecule SMILES: N=C1CC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 2.91199, 1.71268, 1.50708
Dipole moment mu (Debye): 3.1743
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 944.3011
Zero-point vibrational energy (Hartree): 0.151274
Internal energy at 0 K (Hartree): -401.973086
Internal energy at 298.15 K (Hartree): -401.966308
Enthalpy at 298.15 K (Hartree): -401.965364
Free energy at 298.15 K (Hartree): -402.004249
Heat capacity at 298.15 K (cal/mol K): 27.986
Atomization energy at 0 K (kcal/mol): -1816.5036405651
Atomization energy at 298.15 K (kcal/mol): -1828.2487265181
Atomization enthalpy at 298.15 K (kcal/mol): -1838.324638531
Atomization free energy at 298.15 K (kcal/mol): -1693.1811793221