Molecule SMILES: OCC1C2C3NC3C12O
Rotational constants A, B, C (GHz): 2.45272, 1.39963, 1.07979
Dipole moment mu (Debye): 1.9712
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1149.7814
Zero-point vibrational energy (Hartree): 0.146434
Internal energy at 0 K (Hartree): -438.970164
Internal energy at 298.15 K (Hartree): -438.96167
Enthalpy at 298.15 K (Hartree): -438.960725
Free energy at 298.15 K (Hartree): -439.00332
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1677.9942065041
Atomization energy at 298.15 K (kcal/mol): -1688.661859504
Atomization enthalpy at 298.15 K (kcal/mol): -1698.737144008
Atomization free energy at 298.15 K (kcal/mol): -1555.666347026