Molecule SMILES: CCC1(CC1)CC1OC1
Rotational constants A, B, C (GHz): 2.55308, 1.06067, 0.87413
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1445.7978
Zero-point vibrational energy (Hartree): 0.204646
Internal energy at 0 K (Hartree): -388.259314
Internal energy at 298.15 K (Hartree): -388.249503
Enthalpy at 298.15 K (Hartree): -388.248558
Free energy at 298.15 K (Hartree): -388.294672
Heat capacity at 298.15 K (cal/mol K): 36.751
Atomization energy at 0 K (kcal/mol): -2144.0332181331
Atomization energy at 298.15 K (kcal/mol): -2158.3184605181
Atomization enthalpy at 298.15 K (kcal/mol): -2171.358725047
Atomization free energy at 298.15 K (kcal/mol): -1990.2238596341