Molecule SMILES: CC1CNC(C#N)C1O
Rotational constants A, B, C (GHz): 3.1867, 1.24019, 1.00964
Dipole moment mu (Debye): 4.4518
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1200.9814
Zero-point vibrational energy (Hartree): 0.160201
Internal energy at 0 K (Hartree): -419.219642
Internal energy at 298.15 K (Hartree): -419.210541
Enthalpy at 298.15 K (Hartree): -419.209596
Free energy at 298.15 K (Hartree): -419.253551
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1822.2729583111
Atomization energy at 298.15 K (kcal/mol): -1833.448266092
Atomization enthalpy at 298.15 K (kcal/mol): -1844.116546601
Atomization free energy at 298.15 K (kcal/mol): -1693.6800489771