Molecule SMILES: CC1OC2(CC2)C2NC12
Rotational constants A, B, C (GHz): 3.00136, 1.4727, 1.19072
Dipole moment mu (Debye): 2.5757
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1113.9078
Zero-point vibrational energy (Hartree): 0.171457
Internal energy at 0 K (Hartree): -403.114818
Internal energy at 298.15 K (Hartree): -403.106777
Enthalpy at 298.15 K (Hartree): -403.105833
Free energy at 298.15 K (Hartree): -403.14712
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1905.0991262391
Atomization energy at 298.15 K (kcal/mol): -1917.8287738131
Atomization enthalpy at 298.15 K (kcal/mol): -1929.090677836
Atomization free energy at 298.15 K (kcal/mol): -1769.120435975