Molecule SMILES: CC1C2CCC12OC=N
Rotational constants A, B, C (GHz): 3.00181, 1.11439, 0.95579
Dipole moment mu (Debye): 3.3496
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1309.9185
Zero-point vibrational energy (Hartree): 0.170207
Internal energy at 0 K (Hartree): -403.116529
Internal energy at 298.15 K (Hartree): -403.107452
Enthalpy at 298.15 K (Hartree): -403.106508
Free energy at 298.15 K (Hartree): -403.150791
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1906.1727941381
Atomization energy at 298.15 K (kcal/mol): -1918.2523423881
Atomization enthalpy at 298.15 K (kcal/mol): -1929.514246411
Atomization free energy at 298.15 K (kcal/mol): -1771.4240215141