Molecule SMILES: OCC1C2C(CO)CN12
Rotational constants A, B, C (GHz): 1.95684, 1.79328, 1.15358
Dipole moment mu (Debye): 3.3016
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1115.4154
Zero-point vibrational energy (Hartree): 0.172068
Internal energy at 0 K (Hartree): -440.214704
Internal energy at 298.15 K (Hartree): -440.205989
Enthalpy at 298.15 K (Hartree): -440.205045
Free energy at 298.15 K (Hartree): -440.248049
Heat capacity at 298.15 K (cal/mol K): 33.333
Atomization energy at 0 K (kcal/mol): -1831.1026374501
Atomization energy at 298.15 K (kcal/mol): -1843.4087164491
Atomization enthalpy at 298.15 K (kcal/mol): -1854.670620472
Atomization free energy at 298.15 K (kcal/mol): -1695.522415401