Molecule SMILES: O=CN1C2CCOCC12
Rotational constants A, B, C (GHz): 2.58093, 1.57418, 1.39209
Dipole moment mu (Debye): 4.4544
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1009.3553
Zero-point vibrational energy (Hartree): 0.149449
Internal energy at 0 K (Hartree): -439.080731
Internal energy at 298.15 K (Hartree): -439.073005
Enthalpy at 298.15 K (Hartree): -439.072061
Free energy at 298.15 K (Hartree): -439.113141
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1747.3759941071
Atomization energy at 298.15 K (kcal/mol): -1758.5255740191
Atomization enthalpy at 298.15 K (kcal/mol): -1768.601486032
Atomization free energy at 298.15 K (kcal/mol): -1624.580012915