Molecule SMILES: OCC12NC1C1CC21O
Rotational constants A, B, C (GHz): 2.93041, 1.42945, 1.12273
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1098.9865
Zero-point vibrational energy (Hartree): 0.146729
Internal energy at 0 K (Hartree): -438.983013
Internal energy at 298.15 K (Hartree): -438.97461
Enthalpy at 298.15 K (Hartree): -438.973666
Free energy at 298.15 K (Hartree): -439.015684
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1686.0570696451
Atomization energy at 298.15 K (kcal/mol): -1696.781825964
Atomization enthalpy at 298.15 K (kcal/mol): -1706.857737977
Atomization free energy at 298.15 K (kcal/mol): -1563.424868302