Molecule SMILES: CC1OC11C2NC1C2O
Rotational constants A, B, C (GHz): 2.97447, 1.42655, 1.15676
Dipole moment mu (Debye): 1.5193
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1101.2466
Zero-point vibrational energy (Hartree): 0.147105
Internal energy at 0 K (Hartree): -438.986527
Internal energy at 298.15 K (Hartree): -438.978502
Enthalpy at 298.15 K (Hartree): -438.977557
Free energy at 298.15 K (Hartree): -439.018832
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1688.2621362711
Atomization energy at 298.15 K (kcal/mol): -1699.2240909921
Atomization enthalpy at 298.15 K (kcal/mol): -1709.299375496
Atomization free energy at 298.15 K (kcal/mol): -1565.4002666341