Molecule SMILES: O=C1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.70617, 2.91077, 2.79337
Dipole moment mu (Debye): 2.3816
Isotropic polarizability alpha (Bohr^3): 58.54
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 562.446
Zero-point vibrational energy (Hartree): 0.103147
Internal energy at 0 K (Hartree): -307.303421
Internal energy at 298.15 K (Hartree): -307.298168
Enthalpy at 298.15 K (Hartree): -307.297224
Free energy at 298.15 K (Hartree): -307.332219
Heat capacity at 298.15 K (cal/mol K): 20.802
Atomization energy at 0 K (kcal/mol): -1353.268339148
Atomization energy at 298.15 K (kcal/mol): -1361.526985097
Atomization enthalpy at 298.15 K (kcal/mol): -1368.639172103
Atomization free energy at 298.15 K (kcal/mol): -1267.080605507