Molecule SMILES: CC1(C)C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.10527, 1.48054, 1.19071
Dipole moment mu (Debye): 6.0143
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1145.9904
Zero-point vibrational energy (Hartree): 0.157434
Internal energy at 0 K (Hartree): -419.20467
Internal energy at 298.15 K (Hartree): -419.194658
Enthalpy at 298.15 K (Hartree): -419.193713
Free energy at 298.15 K (Hartree): -419.23881
Heat capacity at 298.15 K (cal/mol K): 37.275
Atomization energy at 0 K (kcal/mol): -1812.8778935631
Atomization energy at 298.15 K (kcal/mol): -1823.4815406451
Atomization enthalpy at 298.15 K (kcal/mol): -1834.1498211541
Atomization free energy at 298.15 K (kcal/mol): -1684.429938808