Molecule SMILES: CN1CC1CC(=O)C#C
Rotational constants A, B, C (GHz): 3.67924, 0.8843, 0.8386
Dipole moment mu (Debye): 3.6586
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1425.2327
Zero-point vibrational energy (Hartree): 0.144241
Internal energy at 0 K (Hartree): -401.88914
Internal energy at 298.15 K (Hartree): -401.87939
Enthalpy at 298.15 K (Hartree): -401.878446
Free energy at 298.15 K (Hartree): -401.925209
Heat capacity at 298.15 K (cal/mol K): 34.647
Atomization energy at 0 K (kcal/mol): -1763.826770051
Atomization energy at 298.15 K (kcal/mol): -1773.7068992561
Atomization enthalpy at 298.15 K (kcal/mol): -1783.782811269
Atomization free energy at 298.15 K (kcal/mol): -1643.582867962