Molecule SMILES: CN1C2CC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.26132, 1.30594, 1.05537
Dipole moment mu (Debye): 3.7364
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1142.8457
Zero-point vibrational energy (Hartree): 0.122614
Internal energy at 0 K (Hartree): -400.706487
Internal energy at 298.15 K (Hartree): -400.697884
Enthalpy at 298.15 K (Hartree): -400.69694
Free energy at 298.15 K (Hartree): -400.739671
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1649.552988588
Atomization energy at 298.15 K (kcal/mol): -1658.375765128
Atomization enthalpy at 298.15 K (kcal/mol): -1667.265685131
Atomization free energy at 298.15 K (kcal/mol): -1540.869684806