Molecule SMILES: CC1C(CO)OC1=N
Rotational constants A, B, C (GHz): 3.29544, 1.55857, 1.1818
Dipole moment mu (Debye): 1.2956
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1024.1163
Zero-point vibrational energy (Hartree): 0.14188
Internal energy at 0 K (Hartree): -400.997438
Internal energy at 298.15 K (Hartree): -400.989157
Enthalpy at 298.15 K (Hartree): -400.988213
Free energy at 298.15 K (Hartree): -401.030412
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1598.956937918
Atomization energy at 298.15 K (kcal/mol): -1608.869070082
Atomization enthalpy at 298.15 K (kcal/mol): -1618.352613599
Atomization free energy at 298.15 K (kcal/mol): -1485.6419902071