Molecule SMILES: O=C1C2CCC1C1CC21
Rotational constants A, B, C (GHz): 2.3384, 2.02882, 1.65363
Dipole moment mu (Debye): 2.9492
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 925.0018
Zero-point vibrational energy (Hartree): 0.162828
Internal energy at 0 K (Hartree): -385.908176
Internal energy at 298.15 K (Hartree): -385.901378
Enthalpy at 298.15 K (Hartree): -385.900433
Free energy at 298.15 K (Hartree): -385.939059
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1924.3762027191
Atomization energy at 298.15 K (kcal/mol): -1936.997918745
Atomization enthalpy at 298.15 K (kcal/mol): -1947.666199254
Atomization free energy at 298.15 K (kcal/mol): -1794.500664989