Molecule SMILES: CC#CC#CCOC=N
Rotational constants A, B, C (GHz): 4.45161, 0.51103, 0.46654
Dipole moment mu (Debye): 4.1617
Isotropic polarizability alpha (Bohr^3): 95.21
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 2282.1249
Zero-point vibrational energy (Hartree): 0.121596
Internal energy at 0 K (Hartree): -400.696845
Internal energy at 298.15 K (Hartree): -400.686477
Enthalpy at 298.15 K (Hartree): -400.685533
Free energy at 298.15 K (Hartree): -400.736117
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1643.5025468101
Atomization energy at 298.15 K (kcal/mol): -1651.2177699651
Atomization enthalpy at 298.15 K (kcal/mol): -1660.107689968
Atomization free energy at 298.15 K (kcal/mol): -1538.6395178201