Molecule SMILES: O=C1C2NC2C11COC1
Rotational constants A, B, C (GHz): 2.80912, 1.5624, 1.2294
Dipole moment mu (Debye): 4.193
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1016.4282
Zero-point vibrational energy (Hartree): 0.12432
Internal energy at 0 K (Hartree): -437.819271
Internal energy at 298.15 K (Hartree): -437.811701
Enthalpy at 298.15 K (Hartree): -437.810757
Free energy at 298.15 K (Hartree): -437.851853
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1583.6501108811
Atomization energy at 298.15 K (kcal/mol): -1593.1204767091
Atomization enthalpy at 298.15 K (kcal/mol): -1602.0103967121
Atomization free energy at 298.15 K (kcal/mol): -1474.3330230091