Molecule SMILES: CC1OC1CCCO
Rotational constants A, B, C (GHz): 5.80781, 0.75955, 0.72313
Dipole moment mu (Debye): 2.854
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1588.7178
Zero-point vibrational energy (Hartree): 0.175072
Internal energy at 0 K (Hartree): -386.11956
Internal energy at 298.15 K (Hartree): -386.109929
Enthalpy at 298.15 K (Hartree): -386.108985
Free energy at 298.15 K (Hartree): -386.154798
Heat capacity at 298.15 K (cal/mol K): 33.734
Atomization energy at 0 K (kcal/mol): -1823.851143446
Atomization energy at 298.15 K (kcal/mol): -1835.582424201
Atomization enthalpy at 298.15 K (kcal/mol): -1846.844955733
Atomization free energy at 298.15 K (kcal/mol): -1692.208540372