Molecule SMILES: CCC1(COC=N1)C#C
Rotational constants A, B, C (GHz): 2.32222, 1.47075, 1.16979
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1132.5916
Zero-point vibrational energy (Hartree): 0.146644
Internal energy at 0 K (Hartree): -401.92901
Internal energy at 298.15 K (Hartree): -401.920015
Enthalpy at 298.15 K (Hartree): -401.919071
Free energy at 298.15 K (Hartree): -401.963124
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1788.8455538811
Atomization energy at 298.15 K (kcal/mol): -1799.199452381
Atomization enthalpy at 298.15 K (kcal/mol): -1809.275364394
Atomization free energy at 298.15 K (kcal/mol): -1667.374871697