Molecule SMILES: O=CC12CC(N1)C2C#C
Rotational constants A, B, C (GHz): 2.55919, 1.42952, 1.0909
Dipole moment mu (Debye): 2.0384
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1113.4672
Zero-point vibrational energy (Hartree): 0.122949
Internal energy at 0 K (Hartree): -400.642303
Internal energy at 298.15 K (Hartree): -400.634168
Enthalpy at 298.15 K (Hartree): -400.633224
Free energy at 298.15 K (Hartree): -400.675475
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1609.2769509321
Atomization energy at 298.15 K (kcal/mol): -1618.3934016841
Atomization enthalpy at 298.15 K (kcal/mol): -1627.283321687
Atomization free energy at 298.15 K (kcal/mol): -1500.5861170421