Molecule SMILES: CC1=NCC2CC2CO1
Rotational constants A, B, C (GHz): 3.34962, 1.34661, 1.05925
Dipole moment mu (Debye): 1.9178
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1177.0081
Zero-point vibrational energy (Hartree): 0.17268
Internal energy at 0 K (Hartree): -403.149316
Internal energy at 298.15 K (Hartree): -403.1411
Enthalpy at 298.15 K (Hartree): -403.140156
Free energy at 298.15 K (Hartree): -403.181914
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1926.746931721
Atomization energy at 298.15 K (kcal/mol): -1939.3667652201
Atomization enthalpy at 298.15 K (kcal/mol): -1950.628669243
Atomization free energy at 298.15 K (kcal/mol): -1790.953984121