Molecule SMILES: CC1C2NC2C11COC1
Rotational constants A, B, C (GHz): 2.73313, 1.45262, 1.23392
Dipole moment mu (Debye): 2.8311
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1097.902
Zero-point vibrational energy (Hartree): 0.171405
Internal energy at 0 K (Hartree): -403.077178
Internal energy at 298.15 K (Hartree): -403.068932
Enthalpy at 298.15 K (Hartree): -403.067988
Free energy at 298.15 K (Hartree): -403.110185
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1881.479687479
Atomization energy at 298.15 K (kcal/mol): -1894.0806957081
Atomization enthalpy at 298.15 K (kcal/mol): -1905.342599731
Atomization free energy at 298.15 K (kcal/mol): -1745.94339106