Molecule SMILES: CCC1CC(=N)OCO1
Rotational constants A, B, C (GHz): 3.54318, 1.05891, 0.85783
Dipole moment mu (Debye): 2.2701
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1369.7418
Zero-point vibrational energy (Hartree): 0.171774
Internal energy at 0 K (Hartree): -440.308126
Internal energy at 298.15 K (Hartree): -440.299274
Enthalpy at 298.15 K (Hartree): -440.29833
Free energy at 298.15 K (Hartree): -440.342011
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1889.7257832481
Atomization energy at 298.15 K (kcal/mol): -1901.9458935141
Atomization enthalpy at 298.15 K (kcal/mol): -1913.2077975371
Atomization free energy at 298.15 K (kcal/mol): -1754.4844160591