Molecule SMILES: CC1C2OC(=N)CC12C
Rotational constants A, B, C (GHz): 2.43435, 1.51661, 1.24192
Dipole moment mu (Debye): 3.0364
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1118.3844
Zero-point vibrational energy (Hartree): 0.171023
Internal energy at 0 K (Hartree): -403.164744
Internal energy at 298.15 K (Hartree): -403.156014
Enthalpy at 298.15 K (Hartree): -403.15507
Free energy at 298.15 K (Hartree): -403.197827
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1936.428140573
Atomization energy at 298.15 K (kcal/mol): -1948.725434446
Atomization enthalpy at 298.15 K (kcal/mol): -1959.987338469
Atomization free energy at 298.15 K (kcal/mol): -1800.939534838