Molecule SMILES: CN=C1CNC(C)CO1
Rotational constants A, B, C (GHz): 4.06782, 1.00828, 0.84738
Dipole moment mu (Debye): 2.9604
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1416.8893
Zero-point vibrational energy (Hartree): 0.183313
Internal energy at 0 K (Hartree): -420.413184
Internal energy at 298.15 K (Hartree): -420.403782
Enthalpy at 298.15 K (Hartree): -420.402837
Free energy at 298.15 K (Hartree): -420.44764
Heat capacity at 298.15 K (cal/mol K): 34.635
Atomization energy at 0 K (kcal/mol): -1943.379685275
Atomization energy at 298.15 K (kcal/mol): -1956.143218335
Atomization enthalpy at 298.15 K (kcal/mol): -1967.997490854
Atomization free energy at 298.15 K (kcal/mol): -1801.759061592