Molecule SMILES: CC1CC2C1CC2=NO
Rotational constants A, B, C (GHz): 3.43389, 1.04913, 0.96906
Dipole moment mu (Debye): 1.113
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1302.3696
Zero-point vibrational energy (Hartree): 0.170326
Internal energy at 0 K (Hartree): -403.084631
Internal energy at 298.15 K (Hartree): -403.075855
Enthalpy at 298.15 K (Hartree): -403.074911
Free energy at 298.15 K (Hartree): -403.118643
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1886.1565120561
Atomization energy at 298.15 K (kcal/mol): -1898.4249405151
Atomization enthalpy at 298.15 K (kcal/mol): -1909.686844538
Atomization free energy at 298.15 K (kcal/mol): -1751.2508621821