Molecule SMILES: COC(C)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.59764, 1.21215, 0.976
Dipole moment mu (Debye): 2.6465
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1289.4616
Zero-point vibrational energy (Hartree): 0.168188
Internal energy at 0 K (Hartree): -403.077164
Internal energy at 298.15 K (Hartree): -403.066998
Enthalpy at 298.15 K (Hartree): -403.066054
Free energy at 298.15 K (Hartree): -403.112246
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -1881.470902353
Atomization energy at 298.15 K (kcal/mol): -1892.8670933021
Atomization enthalpy at 298.15 K (kcal/mol): -1904.128997325
Atomization free energy at 298.15 K (kcal/mol): -1747.2366871091