Molecule SMILES: C1CC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.96266, 2.48699, 1.99058
Dipole moment mu (Debye): 0.2318
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 802.258
Zero-point vibrational energy (Hartree): 0.181859
Internal energy at 0 K (Hartree): -311.901271
Internal energy at 298.15 K (Hartree): -311.894915
Enthalpy at 298.15 K (Hartree): -311.89397
Free energy at 298.15 K (Hartree): -311.931364
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1960.224536871
Atomization energy at 298.15 K (kcal/mol): -1974.0121646191
Atomization enthalpy at 298.15 K (kcal/mol): -1985.274068642
Atomization free energy at 298.15 K (kcal/mol): -1825.865447336