Molecule SMILES: CC1CNCC(=N)O1
Rotational constants A, B, C (GHz): 3.12418, 1.91714, 1.26468
Dipole moment mu (Debye): 3.0737
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 971.6664
Zero-point vibrational energy (Hartree): 0.155798
Internal energy at 0 K (Hartree): -381.132321
Internal energy at 298.15 K (Hartree): -381.124607
Enthalpy at 298.15 K (Hartree): -381.123663
Free energy at 298.15 K (Hartree): -381.164413
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1671.32629587
Atomization energy at 298.15 K (kcal/mol): -1682.4827783811
Atomization enthalpy at 298.15 K (kcal/mol): -1692.559317903
Atomization free energy at 298.15 K (kcal/mol): -1550.7203210881