Molecule SMILES: OC1C2C3N2CCC13O
Rotational constants A, B, C (GHz): 2.20315, 1.94045, 1.70213
Dipole moment mu (Debye): 0.3475
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 917.8976
Zero-point vibrational energy (Hartree): 0.148372
Internal energy at 0 K (Hartree): -439.041077
Internal energy at 298.15 K (Hartree): -439.033331
Enthalpy at 298.15 K (Hartree): -439.032387
Free energy at 298.15 K (Hartree): -439.072777
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1722.492752221
Atomization energy at 298.15 K (kcal/mol): -1733.629781953
Atomization enthalpy at 298.15 K (kcal/mol): -1743.705693966
Atomization free energy at 298.15 K (kcal/mol): -1599.251239639