Molecule SMILES: CC1C2C(O)C2C1=NO
Rotational constants A, B, C (GHz): 2.54845, 1.36061, 1.18767
Dipole moment mu (Debye): 1.2246
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1119.2088
Zero-point vibrational energy (Hartree): 0.145992
Internal energy at 0 K (Hartree): -439.007749
Internal energy at 298.15 K (Hartree): -438.998751
Enthalpy at 298.15 K (Hartree): -438.997807
Free energy at 298.15 K (Hartree): -439.041147
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1701.5791322691
Atomization energy at 298.15 K (kcal/mol): -1711.9305207331
Atomization enthalpy at 298.15 K (kcal/mol): -1722.0064327461
Atomization free energy at 298.15 K (kcal/mol): -1579.4031299691