Molecule SMILES: CC1C(CC#C)OC1=N
Rotational constants A, B, C (GHz): 3.20447, 1.03148, 0.84163
Dipole moment mu (Debye): 2.4063
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1368.8799
Zero-point vibrational energy (Hartree): 0.145804
Internal energy at 0 K (Hartree): -401.919158
Internal energy at 298.15 K (Hartree): -401.90985
Enthalpy at 298.15 K (Hartree): -401.908906
Free energy at 298.15 K (Hartree): -401.953772
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1782.663335213
Atomization energy at 298.15 K (kcal/mol): -1792.8208233961
Atomization enthalpy at 298.15 K (kcal/mol): -1802.896735409
Atomization free energy at 298.15 K (kcal/mol): -1661.5064075291