Molecule SMILES: O=CC12CC(N1)C=C2
Rotational constants A, B, C (GHz): 4.64341, 1.79981, 1.63934
Dipole moment mu (Debye): 3.2639
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 803.4407
Zero-point vibrational energy (Hartree): 0.119577
Internal energy at 0 K (Hartree): -362.607969
Internal energy at 298.15 K (Hartree): -362.601537
Enthalpy at 298.15 K (Hartree): -362.600593
Free energy at 298.15 K (Hartree): -362.638592
Heat capacity at 298.15 K (cal/mol K): 25.055
Atomization energy at 0 K (kcal/mol): -1491.5801078741
Atomization energy at 298.15 K (kcal/mol): -1500.8760262
Atomization enthalpy at 298.15 K (kcal/mol): -1509.173577707
Atomization free energy at 298.15 K (kcal/mol): -1390.4168719481