Molecule SMILES: Cn1c(cnn1)COC
Rotational constants A, B, C (GHz): 3.4156, 1.03851, 0.80857
Dipole moment mu (Debye): 5.7617
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1400.9247
Zero-point vibrational energy (Hartree): 0.147365
Internal energy at 0 K (Hartree): -435.251
Internal energy at 298.15 K (Hartree): -435.241733
Enthalpy at 298.15 K (Hartree): -435.240789
Free energy at 298.15 K (Hartree): -435.286265
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1693.346214189
Atomization energy at 298.15 K (kcal/mol): -1703.528175223
Atomization enthalpy at 298.15 K (kcal/mol): -1713.604087236
Atomization free energy at 298.15 K (kcal/mol): -1571.981581026