Molecule SMILES: CC1(C)OC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.83696, 1.20653, 1.03491
Dipole moment mu (Debye): 0.4309
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1262.951
Zero-point vibrational energy (Hartree): 0.178857
Internal energy at 0 K (Hartree): -424.194634
Internal energy at 298.15 K (Hartree): -424.184467
Enthalpy at 298.15 K (Hartree): -424.183523
Free energy at 298.15 K (Hartree): -424.229874
Heat capacity at 298.15 K (cal/mol K): 37.321
Atomization energy at 0 K (kcal/mol): -1967.1127031641
Atomization energy at 298.15 K (kcal/mol): -1979.396819348
Atomization enthalpy at 298.15 K (kcal/mol): -1991.251719376
Atomization free energy at 298.15 K (kcal/mol): -1826.344236703