Molecule SMILES: CN1CC(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.59618, 1.06696, 0.85881
Dipole moment mu (Debye): 3.1953
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1324.08
Zero-point vibrational energy (Hartree): 0.147495
Internal energy at 0 K (Hartree): -401.964967
Internal energy at 298.15 K (Hartree): -401.955978
Enthalpy at 298.15 K (Hartree): -401.955034
Free energy at 298.15 K (Hartree): -401.998824
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1811.408894994
Atomization energy at 298.15 K (kcal/mol): -1821.7665585481
Atomization enthalpy at 298.15 K (kcal/mol): -1831.842470561
Atomization free energy at 298.15 K (kcal/mol): -1689.7769429971