Molecule SMILES: CCC1=CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.68927, 1.232, 1.12723
Dipole moment mu (Debye): 0.3112
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1191.251
Zero-point vibrational energy (Hartree): 0.18434
Internal energy at 0 K (Hartree): -349.934345
Internal energy at 298.15 K (Hartree): -349.926535
Enthalpy at 298.15 K (Hartree): -349.92559
Free energy at 298.15 K (Hartree): -349.966739
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -2077.1307185891
Atomization energy at 298.15 K (kcal/mol): -2090.8951285041
Atomization enthalpy at 298.15 K (kcal/mol): -2102.749401023
Atomization free energy at 298.15 K (kcal/mol): -1935.0884088581