Molecule SMILES: OCC1CC1C1CO1
Rotational constants A, B, C (GHz): 4.15936, 1.26489, 1.12713
Dipole moment mu (Debye): 2.8142
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1089.8869
Zero-point vibrational energy (Hartree): 0.15341
Internal energy at 0 K (Hartree): -384.89344
Internal energy at 298.15 K (Hartree): -384.885213
Enthalpy at 298.15 K (Hartree): -384.884269
Free energy at 298.15 K (Hartree): -384.926481
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1682.3014282801
Atomization energy at 298.15 K (kcal/mol): -1693.136626183
Atomization enthalpy at 298.15 K (kcal/mol): -1703.213165705
Atomization free energy at 298.15 K (kcal/mol): -1562.651149705