Molecule SMILES: CCC1OCC2NC12
Rotational constants A, B, C (GHz): 4.22201, 1.58051, 1.31325
Dipole moment mu (Debye): 2.7073
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 991.1138
Zero-point vibrational energy (Hartree): 0.166863
Internal energy at 0 K (Hartree): -365.044612
Internal energy at 298.15 K (Hartree): -365.037003
Enthalpy at 298.15 K (Hartree): -365.036059
Free energy at 298.15 K (Hartree): -365.076546
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1764.892280333
Atomization energy at 298.15 K (kcal/mol): -1777.003831542
Atomization enthalpy at 298.15 K (kcal/mol): -1787.673367069
Atomization free energy at 298.15 K (kcal/mol): -1637.809785162