Molecule SMILES: OCC12CC1(O)C1CN21
Rotational constants A, B, C (GHz): 2.50409, 1.51415, 1.20139
Dipole moment mu (Debye): 2.2249
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1078.5128
Zero-point vibrational energy (Hartree): 0.14693
Internal energy at 0 K (Hartree): -439.004781
Internal energy at 298.15 K (Hartree): -438.996291
Enthalpy at 298.15 K (Hartree): -438.995347
Free energy at 298.15 K (Hartree): -439.037922
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1699.7166855571
Atomization energy at 298.15 K (kcal/mol): -1710.3868485931
Atomization enthalpy at 298.15 K (kcal/mol): -1720.462760606
Atomization free energy at 298.15 K (kcal/mol): -1577.3794134441