Molecule SMILES: COC12CNC1C(=O)C2
Rotational constants A, B, C (GHz): 2.85513, 1.37259, 1.08516
Dipole moment mu (Debye): 3.7927
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1139.5093
Zero-point vibrational energy (Hartree): 0.146252
Internal energy at 0 K (Hartree): -439.042149
Internal energy at 298.15 K (Hartree): -439.03356
Enthalpy at 298.15 K (Hartree): -439.032616
Free energy at 298.15 K (Hartree): -439.075554
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1723.165441869
Atomization energy at 298.15 K (kcal/mol): -1733.773481514
Atomization enthalpy at 298.15 K (kcal/mol): -1743.849393527
Atomization free energy at 298.15 K (kcal/mol): -1600.9938321321