Molecule SMILES: CCOC12CNC1C2O
Rotational constants A, B, C (GHz): 3.247, 1.02353, 0.91165
Dipole moment mu (Debye): 1.8608
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1368.5909
Zero-point vibrational energy (Hartree): 0.170037
Internal energy at 0 K (Hartree): -440.218312
Internal energy at 298.15 K (Hartree): -440.209088
Enthalpy at 298.15 K (Hartree): -440.208143
Free energy at 298.15 K (Hartree): -440.25285
Heat capacity at 298.15 K (cal/mol K): 34.356
Atomization energy at 0 K (kcal/mol): -1833.3666899221
Atomization energy at 298.15 K (kcal/mol): -1845.3533668401
Atomization enthalpy at 298.15 K (kcal/mol): -1856.614643354
Atomization free energy at 298.15 K (kcal/mol): -1698.53508611