Molecule SMILES: COC1(C)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.27696, 1.57375, 1.39001
Dipole moment mu (Debye): 2.9491
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1048.4693
Zero-point vibrational energy (Hartree): 0.145215
Internal energy at 0 K (Hartree): -439.035632
Internal energy at 298.15 K (Hartree): -439.026498
Enthalpy at 298.15 K (Hartree): -439.025554
Free energy at 298.15 K (Hartree): -439.069595
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1719.0759657161
Atomization energy at 298.15 K (kcal/mol): -1729.342012956
Atomization enthalpy at 298.15 K (kcal/mol): -1739.417924969
Atomization free energy at 298.15 K (kcal/mol): -1597.254506001