Molecule SMILES: C1C2C3CC1C1OC1C23
Rotational constants A, B, C (GHz): 2.80864, 2.03836, 1.8264
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 858.7379
Zero-point vibrational energy (Hartree): 0.164062
Internal energy at 0 K (Hartree): -385.886952
Internal energy at 298.15 K (Hartree): -385.880969
Enthalpy at 298.15 K (Hartree): -385.880025
Free energy at 298.15 K (Hartree): -385.91682
Heat capacity at 298.15 K (cal/mol K): 26.566
Atomization energy at 0 K (kcal/mol): -1911.0579517031
Atomization energy at 298.15 K (kcal/mol): -1924.1910875641
Atomization enthalpy at 298.15 K (kcal/mol): -1934.859995582
Atomization free energy at 298.15 K (kcal/mol): -1780.545492338