Molecule SMILES: OCCC1OCC2NC12
Rotational constants A, B, C (GHz): 3.97766, 0.90574, 0.81608
Dipole moment mu (Debye): 3.4442
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1435.3112
Zero-point vibrational energy (Hartree): 0.171976
Internal energy at 0 K (Hartree): -440.253819
Internal energy at 298.15 K (Hartree): -440.245107
Enthalpy at 298.15 K (Hartree): -440.244163
Free energy at 298.15 K (Hartree): -440.287779
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1855.6476519851
Atomization energy at 298.15 K (kcal/mol): -1867.9556135111
Atomization enthalpy at 298.15 K (kcal/mol): -1879.217517534
Atomization free energy at 298.15 K (kcal/mol): -1720.453347971