Molecule SMILES: O=C1CN2CC2(C1)C#C
Rotational constants A, B, C (GHz): 3.66478, 1.21747, 1.0468
Dipole moment mu (Debye): 1.5797
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1132.111
Zero-point vibrational energy (Hartree): 0.123134
Internal energy at 0 K (Hartree): -400.712287
Internal energy at 298.15 K (Hartree): -400.704417
Enthalpy at 298.15 K (Hartree): -400.703472
Free energy at 298.15 K (Hartree): -400.744754
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1653.192540788
Atomization energy at 298.15 K (kcal/mol): -1662.475281425
Atomization enthalpy at 298.15 K (kcal/mol): -1671.364573919
Atomization free energy at 298.15 K (kcal/mol): -1544.059313053