Molecule SMILES: CC(C)(CC#C)OC=N
Rotational constants A, B, C (GHz): 2.16154, 1.16911, 0.92562
Dipole moment mu (Debye): 3.7554
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1359.1816
Zero-point vibrational energy (Hartree): 0.166653
Internal energy at 0 K (Hartree): -403.11852
Internal energy at 298.15 K (Hartree): -403.10787
Enthalpy at 298.15 K (Hartree): -403.106926
Free energy at 298.15 K (Hartree): -403.154278
Heat capacity at 298.15 K (cal/mol K): 38.701
Atomization energy at 0 K (kcal/mol): -1907.4221645571
Atomization energy at 298.15 K (kcal/mol): -1918.5146411501
Atomization enthalpy at 298.15 K (kcal/mol): -1929.776545173
Atomization free energy at 298.15 K (kcal/mol): -1773.612145397