Molecule SMILES: CN1CC1C1=NCCO1
Rotational constants A, B, C (GHz): 3.60636, 1.14157, 1.04078
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1225.7587
Zero-point vibrational energy (Hartree): 0.16041
Internal energy at 0 K (Hartree): -419.19056
Internal energy at 298.15 K (Hartree): -419.182001
Enthalpy at 298.15 K (Hartree): -419.181057
Free energy at 298.15 K (Hartree): -419.22447
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1804.023741573
Atomization energy at 298.15 K (kcal/mol): -1815.5391592321
Atomization enthalpy at 298.15 K (kcal/mol): -1826.20806725
Atomization free energy at 298.15 K (kcal/mol): -1675.431459748