Molecule SMILES: O=C1CC2CC(N1)C=C2
Rotational constants A, B, C (GHz): 2.95319, 1.65159, 1.4486
Dipole moment mu (Debye): 3.5925
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 958.4474
Zero-point vibrational energy (Hartree): 0.151736
Internal energy at 0 K (Hartree): -402.000122
Internal energy at 298.15 K (Hartree): -401.993313
Enthalpy at 298.15 K (Hartree): -401.992369
Free energy at 298.15 K (Hartree): -402.031199
Heat capacity at 298.15 K (cal/mol K): 28.247
Atomization energy at 0 K (kcal/mol): -1833.468973889
Atomization energy at 298.15 K (kcal/mol): -1845.1946070631
Atomization enthalpy at 298.15 K (kcal/mol): -1855.270519076
Atomization free energy at 298.15 K (kcal/mol): -1710.0925468721