Molecule SMILES: CC12CC1CCOC2=N
Rotational constants A, B, C (GHz): 2.21381, 1.8989, 1.23832
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1072.3404
Zero-point vibrational energy (Hartree): 0.172701
Internal energy at 0 K (Hartree): -403.161567
Internal energy at 298.15 K (Hartree): -403.153291
Enthalpy at 298.15 K (Hartree): -403.152347
Free energy at 298.15 K (Hartree): -403.194328
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1934.4345444801
Atomization energy at 298.15 K (kcal/mol): -1947.0167274391
Atomization enthalpy at 298.15 K (kcal/mol): -1958.278631462
Atomization free energy at 298.15 K (kcal/mol): -1798.7438808471