Molecule SMILES: CCn1cnc(c1O)O
Rotational constants A, B, C (GHz): 3.07703, 1.29323, 0.98215
Dipole moment mu (Debye): 2.043
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1196.1519
Zero-point vibrational energy (Hartree): 0.135649
Internal energy at 0 K (Hartree): -455.178483
Internal energy at 298.15 K (Hartree): -455.169141
Enthalpy at 298.15 K (Hartree): -455.168197
Free energy at 298.15 K (Hartree): -455.2128
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1660.112082531
Atomization energy at 298.15 K (kcal/mol): -1669.3584276461
Atomization enthalpy at 298.15 K (kcal/mol): -1678.841343654
Atomization free energy at 298.15 K (kcal/mol): -1544.890134969