Molecule SMILES: CCCCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.30843, 0.69572, 0.58306
Dipole moment mu (Debye): 0.3405
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1902.6058
Zero-point vibrational energy (Hartree): 0.167428
Internal energy at 0 K (Hartree): -403.083107
Internal energy at 298.15 K (Hartree): -403.072391
Enthalpy at 298.15 K (Hartree): -403.071447
Free energy at 298.15 K (Hartree): -403.119549
Heat capacity at 298.15 K (cal/mol K): 38.264
Atomization energy at 0 K (kcal/mol): -1885.20018834
Atomization energy at 298.15 K (kcal/mol): -1896.251249339
Atomization enthalpy at 298.15 K (kcal/mol): -1907.513153362
Atomization free energy at 298.15 K (kcal/mol): -1751.8193853361