Molecule SMILES: CC1C2CC1C2OC=N
Rotational constants A, B, C (GHz): 3.83489, 0.95275, 0.85665
Dipole moment mu (Debye): 3.1778
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1413.7319
Zero-point vibrational energy (Hartree): 0.171118
Internal energy at 0 K (Hartree): -403.094391
Internal energy at 298.15 K (Hartree): -403.085745
Enthalpy at 298.15 K (Hartree): -403.084801
Free energy at 298.15 K (Hartree): -403.128545
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1892.280999896
Atomization energy at 298.15 K (kcal/mol): -1904.6310045251
Atomization enthalpy at 298.15 K (kcal/mol): -1915.892908548
Atomization free energy at 298.15 K (kcal/mol): -1757.4644563