Molecule SMILES: O=C1NCC2C3OC1C23
Rotational constants A, B, C (GHz): 3.06895, 1.81528, 1.39852
Dipole moment mu (Debye): 4.487
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 915.1071
Zero-point vibrational energy (Hartree): 0.127307
Internal energy at 0 K (Hartree): -437.876591
Internal energy at 298.15 K (Hartree): -437.869914
Enthalpy at 298.15 K (Hartree): -437.86897
Free energy at 298.15 K (Hartree): -437.907693
Heat capacity at 298.15 K (cal/mol K): 26.564
Atomization energy at 0 K (kcal/mol): -1619.6189267611
Atomization energy at 298.15 K (kcal/mol): -1629.649658126
Atomization enthalpy at 298.15 K (kcal/mol): -1638.539578129
Atomization free energy at 298.15 K (kcal/mol): -1509.373125569