Molecule SMILES: CC1(C)C(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.4896, 1.36658, 1.14563
Dipole moment mu (Debye): 2.3683
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1149.8701
Zero-point vibrational energy (Hartree): 0.145008
Internal energy at 0 K (Hartree): -401.920683
Internal energy at 298.15 K (Hartree): -401.911259
Enthalpy at 298.15 K (Hartree): -401.910314
Free energy at 298.15 K (Hartree): -401.954627
Heat capacity at 298.15 K (cal/mol K): 35.03
Atomization energy at 0 K (kcal/mol): -1783.6202864381
Atomization energy at 298.15 K (kcal/mol): -1793.704983577
Atomization enthalpy at 298.15 K (kcal/mol): -1803.7802680811
Atomization free energy at 298.15 K (kcal/mol): -1662.0429277241