Molecule SMILES: CCC#CC(=NO)CC
Rotational constants A, B, C (GHz): 3.05392, 0.69185, 0.59189
Dipole moment mu (Debye): 0.8533
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1938.268
Zero-point vibrational energy (Hartree): 0.168146
Internal energy at 0 K (Hartree): -403.094534
Internal energy at 298.15 K (Hartree): -403.083575
Enthalpy at 298.15 K (Hartree): -403.08263
Free energy at 298.15 K (Hartree): -403.132451
Heat capacity at 298.15 K (cal/mol K): 38.125
Atomization energy at 0 K (kcal/mol): -1892.3707336831
Atomization energy at 298.15 K (kcal/mol): -1903.2693099951
Atomization enthalpy at 298.15 K (kcal/mol): -1914.530586509
Atomization free energy at 298.15 K (kcal/mol): -1759.9155064541