Molecule SMILES: CN1C2COC2C11CC1
Rotational constants A, B, C (GHz): 2.55519, 1.70343, 1.20258
Dipole moment mu (Debye): 2.0703
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1086.6412
Zero-point vibrational energy (Hartree): 0.170514
Internal energy at 0 K (Hartree): -403.074154
Internal energy at 298.15 K (Hartree): -403.065909
Enthalpy at 298.15 K (Hartree): -403.064964
Free energy at 298.15 K (Hartree): -403.106877
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1879.582100263
Atomization energy at 298.15 K (kcal/mol): -1892.183736001
Atomization enthalpy at 298.15 K (kcal/mol): -1903.445012515
Atomization free energy at 298.15 K (kcal/mol): -1743.867591288