Molecule SMILES: CCC1(O)CC2NC12
Rotational constants A, B, C (GHz): 3.56344, 1.63442, 1.48177
Dipole moment mu (Debye): 0.656
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 948.9501
Zero-point vibrational energy (Hartree): 0.164902
Internal energy at 0 K (Hartree): -365.016437
Internal energy at 298.15 K (Hartree): -365.00828
Enthalpy at 298.15 K (Hartree): -365.007335
Free energy at 298.15 K (Hartree): -365.048535
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1747.2122142581
Atomization energy at 298.15 K (kcal/mol): -1758.979890535
Atomization enthalpy at 298.15 K (kcal/mol): -1769.648798553
Atomization free energy at 298.15 K (kcal/mol): -1620.232630563