Molecule SMILES: CC1=NCC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.01719, 1.32402, 1.11001
Dipole moment mu (Debye): 2.5355
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1147.4119
Zero-point vibrational energy (Hartree): 0.147671
Internal energy at 0 K (Hartree): -439.085573
Internal energy at 298.15 K (Hartree): -439.077138
Enthalpy at 298.15 K (Hartree): -439.076194
Free energy at 298.15 K (Hartree): -439.119494
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1750.4143926851
Atomization energy at 298.15 K (kcal/mol): -1761.119068716
Atomization enthalpy at 298.15 K (kcal/mol): -1771.194980729
Atomization free energy at 298.15 K (kcal/mol): -1628.566577592