Molecule SMILES: CC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 4.31884, 1.5943, 1.58836
Dipole moment mu (Debye): 0.1481
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 935.5881
Zero-point vibrational energy (Hartree): 0.178604
Internal energy at 0 K (Hartree): -311.8185
Internal energy at 298.15 K (Hartree): -311.811458
Enthalpy at 298.15 K (Hartree): -311.810514
Free energy at 298.15 K (Hartree): -311.849228
Heat capacity at 298.15 K (cal/mol K): 28.87
Atomization energy at 0 K (kcal/mol): -1908.284989432
Atomization energy at 298.15 K (kcal/mol): -1921.6421460061
Atomization enthalpy at 298.15 K (kcal/mol): -1932.904677538
Atomization free energy at 298.15 K (kcal/mol): -1774.324368112