Molecule SMILES: CCC12CC3OC1C3N2
Rotational constants A, B, C (GHz): 3.49691, 1.35323, 1.29554
Dipole moment mu (Debye): 1.61
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1077.4882
Zero-point vibrational energy (Hartree): 0.172817
Internal energy at 0 K (Hartree): -403.099205
Internal energy at 298.15 K (Hartree): -403.091735
Enthalpy at 298.15 K (Hartree): -403.090791
Free energy at 298.15 K (Hartree): -403.131118
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1895.3018282221
Atomization energy at 298.15 K (kcal/mol): -1908.3897834351
Atomization enthalpy at 298.15 K (kcal/mol): -1919.651687458
Atomization free energy at 298.15 K (kcal/mol): -1759.0790369571