Molecule SMILES: O=C(C1CN1)N1CC1
Rotational constants A, B, C (GHz): 5.09833, 1.3528, 1.19916
Dipole moment mu (Debye): 2.6236
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1015.4845
Zero-point vibrational energy (Hartree): 0.131428
Internal energy at 0 K (Hartree): -379.890274
Internal energy at 298.15 K (Hartree): -379.882688
Enthalpy at 298.15 K (Hartree): -379.881744
Free energy at 298.15 K (Hartree): -379.922805
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1519.782244861
Atomization energy at 298.15 K (kcal/mol): -1529.241943036
Atomization enthalpy at 298.15 K (kcal/mol): -1538.132490548
Atomization free energy at 298.15 K (kcal/mol): -1412.822708302