Molecule SMILES: C1C2CC1C=CCC2
Rotational constants A, B, C (GHz): 2.91592, 2.46574, 1.74648
Dipole moment mu (Debye): 0.3265
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 841.911
Zero-point vibrational energy (Hartree): 0.180922
Internal energy at 0 K (Hartree): -311.867371
Internal energy at 298.15 K (Hartree): -311.860721
Enthalpy at 298.15 K (Hartree): -311.859777
Free energy at 298.15 K (Hartree): -311.897701
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1938.951981771
Atomization energy at 298.15 K (kcal/mol): -1952.5551218731
Atomization enthalpy at 298.15 K (kcal/mol): -1963.817653405
Atomization free energy at 298.15 K (kcal/mol): -1804.741611869