Molecule SMILES: O=C1NC2C1C21COC1
Rotational constants A, B, C (GHz): 3.89279, 1.1906, 1.11103
Dipole moment mu (Debye): 2.9426
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1098.0459
Zero-point vibrational energy (Hartree): 0.124822
Internal energy at 0 K (Hartree): -437.843155
Internal energy at 298.15 K (Hartree): -437.835753
Enthalpy at 298.15 K (Hartree): -437.834809
Free energy at 298.15 K (Hartree): -437.875484
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1598.6375358371
Atomization energy at 298.15 K (kcal/mol): -1608.2133231771
Atomization enthalpy at 298.15 K (kcal/mol): -1617.10324318
Atomization free energy at 298.15 K (kcal/mol): -1489.161688188