Molecule SMILES: OC1(CC1)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.19423, 1.73826, 1.14335
Dipole moment mu (Debye): 1.6968
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1095.3801
Zero-point vibrational energy (Hartree): 0.145639
Internal energy at 0 K (Hartree): -401.86317
Internal energy at 298.15 K (Hartree): -401.854239
Enthalpy at 298.15 K (Hartree): -401.853294
Free energy at 298.15 K (Hartree): -401.896493
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1747.5303613211
Atomization energy at 298.15 K (kcal/mol): -1757.924420397
Atomization enthalpy at 298.15 K (kcal/mol): -1767.999704901
Atomization free energy at 298.15 K (kcal/mol): -1625.5633195181