Molecule SMILES: CC1C2(CN2)C2OC12C
Rotational constants A, B, C (GHz): 2.76049, 1.4166, 1.20668
Dipole moment mu (Debye): 2.9845
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1132.8872
Zero-point vibrational energy (Hartree): 0.169475
Internal energy at 0 K (Hartree): -403.089306
Internal energy at 298.15 K (Hartree): -403.080439
Enthalpy at 298.15 K (Hartree): -403.079494
Free energy at 298.15 K (Hartree): -403.122378
Heat capacity at 298.15 K (cal/mol K): 34.117
Atomization energy at 0 K (kcal/mol): -1889.0901166311
Atomization energy at 298.15 K (kcal/mol): -1901.3014417711
Atomization enthalpy at 298.15 K (kcal/mol): -1912.562718285
Atomization free energy at 298.15 K (kcal/mol): -1753.5946082971