Molecule SMILES: C1CC=CCC(=NO)C1
Rotational constants A, B, C (GHz): 2.7422, 1.29309, 0.98521
Dipole moment mu (Debye): 0.76
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1237.56
Zero-point vibrational energy (Hartree): 0.172337
Internal energy at 0 K (Hartree): -403.123884
Internal energy at 298.15 K (Hartree): -403.115356
Enthalpy at 298.15 K (Hartree): -403.114412
Free energy at 298.15 K (Hartree): -403.1571
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1910.788122833
Atomization energy at 298.15 K (kcal/mol): -1923.212173524
Atomization enthalpy at 298.15 K (kcal/mol): -1934.474077547
Atomization free energy at 298.15 K (kcal/mol): -1775.3829757951