Molecule SMILES: OCC1CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.29002, 1.12158, 1.00205
Dipole moment mu (Debye): 2.2059
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1252.3139
Zero-point vibrational energy (Hartree): 0.183463
Internal energy at 0 K (Hartree): -424.210689
Internal energy at 298.15 K (Hartree): -424.202096
Enthalpy at 298.15 K (Hartree): -424.201151
Free energy at 298.15 K (Hartree): -424.243651
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1977.1873601591
Atomization energy at 298.15 K (kcal/mol): -1990.459175509
Atomization enthalpy at 298.15 K (kcal/mol): -2002.313448028
Atomization free energy at 298.15 K (kcal/mol): -1834.9894281961