Molecule SMILES: O=CC1(CN2CC12)C#C
Rotational constants A, B, C (GHz): 2.31801, 1.67966, 1.19344
Dipole moment mu (Debye): 1.8132
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1048.0297
Zero-point vibrational energy (Hartree): 0.122305
Internal energy at 0 K (Hartree): -400.665907
Internal energy at 298.15 K (Hartree): -400.6576
Enthalpy at 298.15 K (Hartree): -400.656656
Free energy at 298.15 K (Hartree): -400.698958
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1624.088673368
Atomization energy at 298.15 K (kcal/mol): -1633.097192572
Atomization enthalpy at 298.15 K (kcal/mol): -1641.987112575
Atomization free energy at 298.15 K (kcal/mol): -1515.321910889