Molecule SMILES: COC1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.50412, 1.03782, 0.92892
Dipole moment mu (Debye): 3.2295
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1304.2857
Zero-point vibrational energy (Hartree): 0.146524
Internal energy at 0 K (Hartree): -439.074897
Internal energy at 298.15 K (Hartree): -439.06576
Enthalpy at 298.15 K (Hartree): -439.064816
Free energy at 298.15 K (Hartree): -439.109338
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1743.7151066011
Atomization energy at 298.15 K (kcal/mol): -1753.979271314
Atomization enthalpy at 298.15 K (kcal/mol): -1764.055183327
Atomization free energy at 298.15 K (kcal/mol): -1622.1935961881