Molecule SMILES: CCC#CCC(=NO)C
Rotational constants A, B, C (GHz): 4.2449, 0.57274, 0.55267
Dipole moment mu (Debye): 0.8463
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 2071.6183
Zero-point vibrational energy (Hartree): 0.167404
Internal energy at 0 K (Hartree): -403.093916
Internal energy at 298.15 K (Hartree): -403.082727
Enthalpy at 298.15 K (Hartree): -403.081782
Free energy at 298.15 K (Hartree): -403.132819
Heat capacity at 298.15 K (cal/mol K): 38.43
Atomization energy at 0 K (kcal/mol): -1891.9829331211
Atomization energy at 298.15 K (kcal/mol): -1902.7371823631
Atomization enthalpy at 298.15 K (kcal/mol): -1913.998458877
Atomization free energy at 298.15 K (kcal/mol): -1760.1464297661