Molecule SMILES: CC1CC2OC1C1NC21
Rotational constants A, B, C (GHz): 2.92309, 1.68826, 1.479
Dipole moment mu (Debye): 2.9861
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 981.3205
Zero-point vibrational energy (Hartree): 0.174402
Internal energy at 0 K (Hartree): -403.127694
Internal energy at 298.15 K (Hartree): -403.120658
Enthalpy at 298.15 K (Hartree): -403.119714
Free energy at 298.15 K (Hartree): -403.15877
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1913.1789321231
Atomization energy at 298.15 K (kcal/mol): -1926.539226242
Atomization enthalpy at 298.15 K (kcal/mol): -1937.801130265
Atomization free energy at 298.15 K (kcal/mol): -1776.430915825