Molecule SMILES: C#CCC1OC1C#N
Rotational constants A, B, C (GHz): 5.1358, 1.14479, 1.01111
Dipole moment mu (Debye): 3.4214
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1096.2234
Zero-point vibrational energy (Hartree): 0.093415
Internal energy at 0 K (Hartree): -361.411309
Internal energy at 298.15 K (Hartree): -361.403453
Enthalpy at 298.15 K (Hartree): -361.402509
Free energy at 298.15 K (Hartree): -361.444208
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1368.5168078481
Atomization energy at 298.15 K (kcal/mol): -1375.1420478701
Atomization enthalpy at 298.15 K (kcal/mol): -1382.253607367
Atomization free energy at 298.15 K (kcal/mol): -1282.152744178