Molecule SMILES: CC#CC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.65232, 0.99505, 0.94961
Dipole moment mu (Debye): 2.4827
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1383.199
Zero-point vibrational energy (Hartree): 0.145669
Internal energy at 0 K (Hartree): -401.926385
Internal energy at 298.15 K (Hartree): -401.916544
Enthalpy at 298.15 K (Hartree): -401.915599
Free energy at 298.15 K (Hartree): -401.9625
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1787.198342756
Atomization energy at 298.15 K (kcal/mol): -1797.0213686421
Atomization enthalpy at 298.15 K (kcal/mol): -1807.096653146
Atomization free energy at 298.15 K (kcal/mol): -1666.983306081