Molecule SMILES: O=C1NC=C2C3OC3C12
Rotational constants A, B, C (GHz): 3.39415, 1.65141, 1.30245
Dipole moment mu (Debye): 3.0642
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 926.1043
Zero-point vibrational energy (Hartree): 0.101983
Internal energy at 0 K (Hartree): -436.64372
Internal energy at 298.15 K (Hartree): -436.637163
Enthalpy at 298.15 K (Hartree): -436.636219
Free energy at 298.15 K (Hartree): -436.674731
Heat capacity at 298.15 K (cal/mol K): 25.815
Atomization energy at 0 K (kcal/mol): -1473.832898336
Atomization energy at 298.15 K (kcal/mol): -1482.161825293
Atomization enthalpy at 298.15 K (kcal/mol): -1489.865753286
Atomization free energy at 298.15 K (kcal/mol): -1376.900955597