Molecule SMILES: O=C1NC2CCOCC12
Rotational constants A, B, C (GHz): 2.85601, 1.52737, 1.1858
Dipole moment mu (Debye): 4.2757
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1057.9544
Zero-point vibrational energy (Hartree): 0.150473
Internal energy at 0 K (Hartree): -439.10958
Internal energy at 298.15 K (Hartree): -439.102067
Enthalpy at 298.15 K (Hartree): -439.101122
Free energy at 298.15 K (Hartree): -439.141911
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1765.479001248
Atomization energy at 298.15 K (kcal/mol): -1776.762240577
Atomization enthalpy at 298.15 K (kcal/mol): -1786.837525081
Atomization free energy at 298.15 K (kcal/mol): -1642.633446845