Molecule SMILES: CCC1(O)CC2NC2C1
Rotational constants A, B, C (GHz): 2.70522, 1.31111, 1.17532
Dipole moment mu (Debye): 1.4566
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1184.022
Zero-point vibrational energy (Hartree): 0.195094
Internal energy at 0 K (Hartree): -404.339817
Internal energy at 298.15 K (Hartree): -404.330931
Enthalpy at 298.15 K (Hartree): -404.329987
Free energy at 298.15 K (Hartree): -404.372908
Heat capacity at 298.15 K (cal/mol K): 35.391
Atomization energy at 0 K (kcal/mol): -2045.945403816
Atomization energy at 298.15 K (kcal/mol): -2059.9219117731
Atomization enthalpy at 298.15 K (kcal/mol): -2072.369807806
Atomization free energy at 298.15 K (kcal/mol): -1897.090856381