Molecule SMILES: CC1CCC11COC1=N
Rotational constants A, B, C (GHz): 2.47714, 1.34364, 1.24149
Dipole moment mu (Debye): 2.4942
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1149.5467
Zero-point vibrational energy (Hartree): 0.171412
Internal energy at 0 K (Hartree): -403.142425
Internal energy at 298.15 K (Hartree): -403.133814
Enthalpy at 298.15 K (Hartree): -403.13287
Free energy at 298.15 K (Hartree): -403.175809
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1922.4227672021
Atomization energy at 298.15 K (kcal/mol): -1934.7947346461
Atomization enthalpy at 298.15 K (kcal/mol): -1946.056638669
Atomization free energy at 298.15 K (kcal/mol): -1787.1230416761