Molecule SMILES: OCC1NC1C1CC1O
Rotational constants A, B, C (GHz): 4.02918, 0.80758, 0.73082
Dipole moment mu (Debye): 3.0099
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1558.6754
Zero-point vibrational energy (Hartree): 0.170589
Internal energy at 0 K (Hartree): -440.226532
Internal energy at 298.15 K (Hartree): -440.217057
Enthalpy at 298.15 K (Hartree): -440.216113
Free energy at 298.15 K (Hartree): -440.261881
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1838.5248139021
Atomization energy at 298.15 K (kcal/mol): -1850.3539860611
Atomization enthalpy at 298.15 K (kcal/mol): -1861.615890084
Atomization free energy at 298.15 K (kcal/mol): -1704.2021198891