Molecule SMILES: CC1(CC#C)COC=N1
Rotational constants A, B, C (GHz): 3.45122, 1.10856, 1.05178
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1201.4328
Zero-point vibrational energy (Hartree): 0.146474
Internal energy at 0 K (Hartree): -401.931914
Internal energy at 298.15 K (Hartree): -401.922987
Enthalpy at 298.15 K (Hartree): -401.922043
Free energy at 298.15 K (Hartree): -401.966061
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1790.6678400171
Atomization energy at 298.15 K (kcal/mol): -1801.0644091291
Atomization enthalpy at 298.15 K (kcal/mol): -1811.140321142
Atomization free energy at 298.15 K (kcal/mol): -1669.2178656301