Molecule SMILES: O=C1NC2CCCOC12
Rotational constants A, B, C (GHz): 2.78382, 1.55844, 1.2122
Dipole moment mu (Debye): 4.3819
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1050.0037
Zero-point vibrational energy (Hartree): 0.15023
Internal energy at 0 K (Hartree): -439.108059
Internal energy at 298.15 K (Hartree): -439.100466
Enthalpy at 298.15 K (Hartree): -439.099521
Free energy at 298.15 K (Hartree): -439.140536
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1764.5245600591
Atomization energy at 298.15 K (kcal/mol): -1775.757598668
Atomization enthalpy at 298.15 K (kcal/mol): -1785.832883172
Atomization free energy at 298.15 K (kcal/mol): -1641.77062197