Molecule SMILES: CNC1(CC1CO)C#N
Rotational constants A, B, C (GHz): 2.47179, 1.05548, 0.84956
Dipole moment mu (Debye): 3.4605
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1398.5105
Zero-point vibrational energy (Hartree): 0.157915
Internal energy at 0 K (Hartree): -419.181423
Internal energy at 298.15 K (Hartree): -419.171265
Enthalpy at 298.15 K (Hartree): -419.170321
Free energy at 298.15 K (Hartree): -419.217042
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1798.29019184
Atomization energy at 298.15 K (kcal/mol): -1808.8022226081
Atomization enthalpy at 298.15 K (kcal/mol): -1819.471130626
Atomization free energy at 298.15 K (kcal/mol): -1670.770322896