Molecule SMILES: C1CC1C12CC1OCO2
Rotational constants A, B, C (GHz): 3.44046, 1.30202, 1.16748
Dipole moment mu (Debye): 0.9788
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1119.4389
Zero-point vibrational energy (Hartree): 0.159757
Internal energy at 0 K (Hartree): -422.98506
Internal energy at 298.15 K (Hartree): -422.977214
Enthalpy at 298.15 K (Hartree): -422.976269
Free energy at 298.15 K (Hartree): -423.017669
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1835.945751912
Atomization energy at 298.15 K (kcal/mol): -1847.9092109971
Atomization enthalpy at 298.15 K (kcal/mol): -1858.577491506
Atomization free energy at 298.15 K (kcal/mol): -1706.8972710441