Molecule SMILES: N=C1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 4.9079, 1.4173, 1.32576
Dipole moment mu (Debye): 2.3512
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 953.9932
Zero-point vibrational energy (Hartree): 0.131796
Internal energy at 0 K (Hartree): -379.890808
Internal energy at 298.15 K (Hartree): -379.883632
Enthalpy at 298.15 K (Hartree): -379.882688
Free energy at 298.15 K (Hartree): -379.922748
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1520.117334667
Atomization energy at 298.15 K (kcal/mol): -1529.834311532
Atomization enthalpy at 298.15 K (kcal/mol): -1538.724859044
Atomization free energy at 298.15 K (kcal/mol): -1412.786940289