Molecule SMILES: O=CC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.64254, 1.35431, 1.19877
Dipole moment mu (Debye): 3.2269
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1047.9363
Zero-point vibrational energy (Hartree): 0.135723
Internal energy at 0 K (Hartree): -384.591933
Internal energy at 298.15 K (Hartree): -384.584791
Enthalpy at 298.15 K (Hartree): -384.583846
Free energy at 298.15 K (Hartree): -384.62385
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1726.273493946
Atomization energy at 298.15 K (kcal/mol): -1736.902241388
Atomization enthalpy at 298.15 K (kcal/mol): -1746.384529887
Atomization free energy at 298.15 K (kcal/mol): -1610.417762294