Molecule SMILES: C#CCc1cnco1
Rotational constants A, B, C (GHz): 5.84091, 1.31609, 1.19677
Dipole moment mu (Debye): 1.5673
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 972.6386
Zero-point vibrational energy (Hartree): 0.095829
Internal energy at 0 K (Hartree): -361.456505
Internal energy at 298.15 K (Hartree): -361.449534
Enthalpy at 298.15 K (Hartree): -361.44859
Free energy at 298.15 K (Hartree): -361.488438
Heat capacity at 298.15 K (cal/mol K): 25.086
Atomization energy at 0 K (kcal/mol): -1396.877704612
Atomization energy at 298.15 K (kcal/mol): -1404.0582900991
Atomization enthalpy at 298.15 K (kcal/mol): -1411.169849596
Atomization free energy at 298.15 K (kcal/mol): -1309.907467248