Molecule SMILES: CCC1NC11C2CC1O2
Rotational constants A, B, C (GHz): 4.31742, 0.98818, 0.9199
Dipole moment mu (Debye): 2.647
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1349.4441
Zero-point vibrational energy (Hartree): 0.17034
Internal energy at 0 K (Hartree): -403.044551
Internal energy at 298.15 K (Hartree): -403.036134
Enthalpy at 298.15 K (Hartree): -403.03519
Free energy at 298.15 K (Hartree): -403.077845
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1861.0059513361
Atomization energy at 298.15 K (kcal/mol): -1873.4996555261
Atomization enthalpy at 298.15 K (kcal/mol): -1884.761559549
Atomization free energy at 298.15 K (kcal/mol): -1725.6497500001