Molecule SMILES: CCC1=CCCC1=NO
Rotational constants A, B, C (GHz): 1.90555, 1.54425, 0.91738
Dipole moment mu (Debye): 0.8078
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1313.4117
Zero-point vibrational energy (Hartree): 0.170765
Internal energy at 0 K (Hartree): -403.142083
Internal energy at 298.15 K (Hartree): -403.132792
Enthalpy at 298.15 K (Hartree): -403.131848
Free energy at 298.15 K (Hartree): -403.176366
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1922.2081591241
Atomization energy at 298.15 K (kcal/mol): -1934.1534204481
Atomization enthalpy at 298.15 K (kcal/mol): -1945.415324471
Atomization free energy at 298.15 K (kcal/mol): -1787.4725641891