Molecule SMILES: CC#CCC(=NO)C
Rotational constants A, B, C (GHz): 4.90959, 0.83965, 0.81195
Dipole moment mu (Debye): 0.8255
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1454.7174
Zero-point vibrational energy (Hartree): 0.138461
Internal energy at 0 K (Hartree): -363.806149
Internal energy at 298.15 K (Hartree): -363.796006
Enthalpy at 298.15 K (Hartree): -363.795062
Free energy at 298.15 K (Hartree): -363.843823
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1615.5972215801
Atomization energy at 298.15 K (kcal/mol): -1624.341559495
Atomization enthalpy at 298.15 K (kcal/mol): -1633.825103012
Atomization free energy at 298.15 K (kcal/mol): -1505.4875898411