Molecule SMILES: CN1CC(C)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.54213, 1.21036, 1.18174
Dipole moment mu (Debye): 3.5112
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1192.5397
Zero-point vibrational energy (Hartree): 0.14524
Internal energy at 0 K (Hartree): -401.940826
Internal energy at 298.15 K (Hartree): -401.931028
Enthalpy at 298.15 K (Hartree): -401.930084
Free energy at 298.15 K (Hartree): -401.975417
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -1796.2602002251
Atomization energy at 298.15 K (kcal/mol): -1806.1102089981
Atomization enthalpy at 298.15 K (kcal/mol): -1816.186121011
Atomization free energy at 298.15 K (kcal/mol): -1675.088839834