Molecule SMILES: CC1(CO1)C1NC1C#C
Rotational constants A, B, C (GHz): 2.74327, 1.20613, 1.06717
Dipole moment mu (Debye): 1.9571
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1195.6334
Zero-point vibrational energy (Hartree): 0.145245
Internal energy at 0 K (Hartree): -401.863359
Internal energy at 298.15 K (Hartree): -401.854264
Enthalpy at 298.15 K (Hartree): -401.85332
Free energy at 298.15 K (Hartree): -401.897541
Heat capacity at 298.15 K (cal/mol K): 34.128
Atomization energy at 0 K (kcal/mol): -1747.6489605221
Atomization energy at 298.15 K (kcal/mol): -1757.940108122
Atomization enthalpy at 298.15 K (kcal/mol): -1768.016020135
Atomization free energy at 298.15 K (kcal/mol): -1626.22094895