Molecule SMILES: NC1(CC1C#N)C1CO1
Rotational constants A, B, C (GHz): 3.85501, 1.03292, 0.94434
Dipole moment mu (Debye): 5.3318
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1247.0016
Zero-point vibrational energy (Hartree): 0.135664
Internal energy at 0 K (Hartree): -417.97662
Internal energy at 298.15 K (Hartree): -417.967869
Enthalpy at 298.15 K (Hartree): -417.966925
Free energy at 298.15 K (Hartree): -418.010163
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1670.117086027
Atomization energy at 298.15 K (kcal/mol): -1679.73491647
Atomization enthalpy at 298.15 K (kcal/mol): -1689.217832478
Atomization free energy at 298.15 K (kcal/mol): -1554.665470171