Molecule SMILES: CC1(C)NC(C#N)C1O
Rotational constants A, B, C (GHz): 3.00684, 1.19018, 1.05689
Dipole moment mu (Debye): 4.5286
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1207.8459
Zero-point vibrational energy (Hartree): 0.157558
Internal energy at 0 K (Hartree): -419.200757
Internal energy at 298.15 K (Hartree): -419.191088
Enthalpy at 298.15 K (Hartree): -419.190144
Free energy at 298.15 K (Hartree): -419.23493
Heat capacity at 298.15 K (cal/mol K): 35.88
Atomization energy at 0 K (kcal/mol): -1810.4224508461
Atomization energy at 298.15 K (kcal/mol): -1821.241333515
Atomization enthalpy at 298.15 K (kcal/mol): -1831.910241533
Atomization free energy at 298.15 K (kcal/mol): -1681.9952038881