Molecule SMILES: OC1CC2NCC1C2=O
Rotational constants A, B, C (GHz): 2.61353, 1.57747, 1.48441
Dipole moment mu (Debye): 1.9738
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 974.56
Zero-point vibrational energy (Hartree): 0.150466
Internal energy at 0 K (Hartree): -439.092908
Internal energy at 298.15 K (Hartree): -439.085349
Enthalpy at 298.15 K (Hartree): -439.084404
Free energy at 298.15 K (Hartree): -439.125211
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1755.0171712001
Atomization energy at 298.15 K (kcal/mol): -1766.2715451151
Atomization enthalpy at 298.15 K (kcal/mol): -1776.346829619
Atomization free energy at 298.15 K (kcal/mol): -1632.154046545