Molecule SMILES: OC12CCC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.16765, 1.94323, 1.60141
Dipole moment mu (Debye): 2.9613
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 942.6507
Zero-point vibrational energy (Hartree): 0.148039
Internal energy at 0 K (Hartree): -439.028206
Internal energy at 298.15 K (Hartree): -439.02039
Enthalpy at 298.15 K (Hartree): -439.019446
Free energy at 298.15 K (Hartree): -439.060036
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1714.4160838821
Atomization energy at 298.15 K (kcal/mol): -1725.509187984
Atomization enthalpy at 298.15 K (kcal/mol): -1735.585099997
Atomization free energy at 298.15 K (kcal/mol): -1591.25614747