Molecule SMILES: CC1OC2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.74332, 1.56763, 1.21549
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1085.8318
Zero-point vibrational energy (Hartree): 0.171314
Internal energy at 0 K (Hartree): -403.08826
Internal energy at 298.15 K (Hartree): -403.080149
Enthalpy at 298.15 K (Hartree): -403.079205
Free energy at 298.15 K (Hartree): -403.120916
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1888.4337422171
Atomization energy at 298.15 K (kcal/mol): -1901.119464161
Atomization enthalpy at 298.15 K (kcal/mol): -1912.381368184
Atomization free energy at 298.15 K (kcal/mol): -1752.6771901391