Molecule SMILES: C1C2C3CC1C1OC2C31
Rotational constants A, B, C (GHz): 2.89235, 2.17218, 2.09925
Dipole moment mu (Debye): 1.6631
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 806.6571
Zero-point vibrational energy (Hartree): 0.164606
Internal energy at 0 K (Hartree): -385.872454
Internal energy at 298.15 K (Hartree): -385.867043
Enthalpy at 298.15 K (Hartree): -385.866099
Free energy at 298.15 K (Hartree): -385.901792
Heat capacity at 298.15 K (cal/mol K): 25.06
Atomization energy at 0 K (kcal/mol): -1901.9603262211
Atomization energy at 298.15 K (kcal/mol): -1915.4523972301
Atomization enthalpy at 298.15 K (kcal/mol): -1926.121305248
Atomization free energy at 298.15 K (kcal/mol): -1771.1152870861