Molecule SMILES: CC1C2C(CC12C)=NO
Rotational constants A, B, C (GHz): 2.64446, 1.199, 0.99617
Dipole moment mu (Debye): 1.4407
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1281.1379
Zero-point vibrational energy (Hartree): 0.169053
Internal energy at 0 K (Hartree): -403.088301
Internal energy at 298.15 K (Hartree): -403.078911
Enthalpy at 298.15 K (Hartree): -403.077967
Free energy at 298.15 K (Hartree): -403.122069
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -1888.4594700861
Atomization energy at 298.15 K (kcal/mol): -1900.3426080191
Atomization enthalpy at 298.15 K (kcal/mol): -1911.604512042
Atomization free energy at 298.15 K (kcal/mol): -1753.4007080161