Molecule SMILES: COC1(CO)CC1C
Rotational constants A, B, C (GHz): 2.89586, 1.62509, 1.26976
Dipole moment mu (Debye): 1.4047
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1051.7918
Zero-point vibrational energy (Hartree): 0.174449
Internal energy at 0 K (Hartree): -386.111123
Internal energy at 298.15 K (Hartree): -386.101426
Enthalpy at 298.15 K (Hartree): -386.100482
Free energy at 298.15 K (Hartree): -386.145242
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -1818.5568500131
Atomization energy at 298.15 K (kcal/mol): -1830.246715174
Atomization enthalpy at 298.15 K (kcal/mol): -1841.509246706
Atomization free energy at 298.15 K (kcal/mol): -1686.212064368