Molecule SMILES: CCC1C(C)OC1C
Rotational constants A, B, C (GHz): 2.48814, 1.7584, 1.2087
Dipole moment mu (Debye): 1.6127
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1109.1288
Zero-point vibrational energy (Hartree): 0.198967
Internal energy at 0 K (Hartree): -350.203087
Internal energy at 298.15 K (Hartree): -350.193643
Enthalpy at 298.15 K (Hartree): -350.192699
Free energy at 298.15 K (Hartree): -350.237542
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -2012.598320538
Atomization energy at 298.15 K (kcal/mol): -2026.2246784731
Atomization enthalpy at 298.15 K (kcal/mol): -2038.673202015
Atomization free energy at 298.15 K (kcal/mol): -1867.3494398171