Molecule SMILES: CC#CCC1=NCCO1
Rotational constants A, B, C (GHz): 4.01636, 0.78595, 0.72616
Dipole moment mu (Debye): 1.4841
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1623.3334
Zero-point vibrational energy (Hartree): 0.14718
Internal energy at 0 K (Hartree): -401.945406
Internal energy at 298.15 K (Hartree): -401.935791
Enthalpy at 298.15 K (Hartree): -401.934847
Free energy at 298.15 K (Hartree): -401.983123
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1799.134191445
Atomization energy at 298.15 K (kcal/mol): -1809.0990343651
Atomization enthalpy at 298.15 K (kcal/mol): -1819.174946378
Atomization free energy at 298.15 K (kcal/mol): -1679.924424188