Molecule SMILES: CC1CC(C#C)C1=NO
Rotational constants A, B, C (GHz): 2.04701, 1.44054, 0.97882
Dipole moment mu (Debye): 0.8857
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1250.39
Zero-point vibrational energy (Hartree): 0.14484
Internal energy at 0 K (Hartree): -401.863108
Internal energy at 298.15 K (Hartree): -401.853545
Enthalpy at 298.15 K (Hartree): -401.852601
Free energy at 298.15 K (Hartree): -401.897896
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -1747.4914557631
Atomization energy at 298.15 K (kcal/mol): -1757.4889291511
Atomization enthalpy at 298.15 K (kcal/mol): -1767.564841164
Atomization free energy at 298.15 K (kcal/mol): -1626.4437146451