Molecule SMILES: CC12CCC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.35041, 1.92589, 1.47085
Dipole moment mu (Debye): 2.973
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 990.8057
Zero-point vibrational energy (Hartree): 0.173738
Internal energy at 0 K (Hartree): -403.191178
Internal energy at 298.15 K (Hartree): -403.183569
Enthalpy at 298.15 K (Hartree): -403.182625
Free energy at 298.15 K (Hartree): -403.222765
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1953.015713479
Atomization energy at 298.15 K (kcal/mol): -1966.0164449411
Atomization enthalpy at 298.15 K (kcal/mol): -1977.278348964
Atomization free energy at 298.15 K (kcal/mol): -1816.5883542801