Molecule SMILES: OCCC12CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.24623, 0.86865, 0.79127
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1442.5919
Zero-point vibrational energy (Hartree): 0.146827
Internal energy at 0 K (Hartree): -439.052293
Internal energy at 298.15 K (Hartree): -439.043515
Enthalpy at 298.15 K (Hartree): -439.042571
Free energy at 298.15 K (Hartree): -439.086472
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1729.5308931651
Atomization energy at 298.15 K (kcal/mol): -1740.0203336091
Atomization enthalpy at 298.15 K (kcal/mol): -1750.096245622
Atomization free energy at 298.15 K (kcal/mol): -1607.8449753941