Molecule SMILES: CC1C2C(=N)OCC12O
Rotational constants A, B, C (GHz): 2.38733, 1.53369, 1.32035
Dipole moment mu (Debye): 3.8861
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1055.7833
Zero-point vibrational energy (Hartree): 0.14783
Internal energy at 0 K (Hartree): -439.089502
Internal energy at 298.15 K (Hartree): -439.081087
Enthalpy at 298.15 K (Hartree): -439.080143
Free energy at 298.15 K (Hartree): -439.12214
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1752.879875546
Atomization energy at 298.15 K (kcal/mol): -1763.5971017571
Atomization enthalpy at 298.15 K (kcal/mol): -1773.6730137701
Atomization free energy at 298.15 K (kcal/mol): -1630.2269664061