Molecule SMILES: CC(C)C12CC1OCO2
Rotational constants A, B, C (GHz): 3.07843, 1.29216, 1.09018
Dipole moment mu (Debye): 1.0611
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1198.9815
Zero-point vibrational energy (Hartree): 0.181623
Internal energy at 0 K (Hartree): -424.209307
Internal energy at 298.15 K (Hartree): -424.200309
Enthalpy at 298.15 K (Hartree): -424.199365
Free energy at 298.15 K (Hartree): -424.24288
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -1976.3201427211
Atomization energy at 298.15 K (kcal/mol): -1989.3378169261
Atomization enthalpy at 298.15 K (kcal/mol): -2001.192716954
Atomization free energy at 298.15 K (kcal/mol): -1834.5056187571