Molecule SMILES: CC1NC1(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.24522, 1.44437, 1.09498
Dipole moment mu (Debye): 3.6909
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1152.3382
Zero-point vibrational energy (Hartree): 0.135095
Internal energy at 0 K (Hartree): -417.97059
Internal energy at 298.15 K (Hartree): -417.961745
Enthalpy at 298.15 K (Hartree): -417.960801
Free energy at 298.15 K (Hartree): -418.004394
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1666.333206757
Atomization energy at 298.15 K (kcal/mol): -1675.892051354
Atomization enthalpy at 298.15 K (kcal/mol): -1685.374967362
Atomization free energy at 298.15 K (kcal/mol): -1551.04537075