Molecule SMILES: CC#CC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.49577, 1.08452, 0.83074
Dipole moment mu (Debye): 2.8093
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1425.6573
Zero-point vibrational energy (Hartree): 0.145707
Internal energy at 0 K (Hartree): -401.93128
Internal energy at 298.15 K (Hartree): -401.921491
Enthalpy at 298.15 K (Hartree): -401.920547
Free energy at 298.15 K (Hartree): -401.967945
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1790.2699993111
Atomization energy at 298.15 K (kcal/mol): -1800.1256556651
Atomization enthalpy at 298.15 K (kcal/mol): -1810.201567678
Atomization free energy at 298.15 K (kcal/mol): -1670.4000925861