Molecule SMILES: C(c1c(non1)CO)O
Rotational constants A, B, C (GHz): 2.27263, 1.61154, 1.0179
Dipole moment mu (Debye): 2.9363
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1109.384
Zero-point vibrational energy (Hartree): 0.112877
Internal energy at 0 K (Hartree): -491.031359
Internal energy at 298.15 K (Hartree): -491.02328
Enthalpy at 298.15 K (Hartree): -491.022336
Free energy at 298.15 K (Hartree): -491.064334
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1431.457215566
Atomization energy at 298.15 K (kcal/mol): -1439.718371551
Atomization enthalpy at 298.15 K (kcal/mol): -1448.015295549
Atomization free energy at 298.15 K (kcal/mol): -1328.508089026