Molecule SMILES: CCc1c(ocn1)OC
Rotational constants A, B, C (GHz): 2.32226, 1.38832, 0.95428
Dipole moment mu (Debye): 2.3164
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1268.338
Zero-point vibrational energy (Hartree): 0.147137
Internal energy at 0 K (Hartree): -439.112457
Internal energy at 298.15 K (Hartree): -439.103276
Enthalpy at 298.15 K (Hartree): -439.102332
Free energy at 298.15 K (Hartree): -439.147561
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1767.2843446411
Atomization energy at 298.15 K (kcal/mol): -1777.520898958
Atomization enthalpy at 298.15 K (kcal/mol): -1787.596810971
Atomization free energy at 298.15 K (kcal/mol): -1646.178872695