Molecule SMILES: CC1OCC11CNC1=O
Rotational constants A, B, C (GHz): 2.61445, 1.36006, 1.20663
Dipole moment mu (Debye): 4.0264
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1110.9088
Zero-point vibrational energy (Hartree): 0.147369
Internal energy at 0 K (Hartree): -439.087025
Internal energy at 298.15 K (Hartree): -439.078339
Enthalpy at 298.15 K (Hartree): -439.077394
Free energy at 298.15 K (Hartree): -439.120877
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1751.3255357531
Atomization energy at 298.15 K (kcal/mol): -1761.8727070251
Atomization enthalpy at 298.15 K (kcal/mol): -1771.947991529
Atomization free energy at 298.15 K (kcal/mol): -1629.434422539