Molecule SMILES: COC1(CC1C)C(N)=O
Rotational constants A, B, C (GHz): 2.02153, 1.50863, 1.10181
Dipole moment mu (Debye): 2.8769
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1205.7772
Zero-point vibrational energy (Hartree): 0.169091
Internal energy at 0 K (Hartree): -440.304366
Internal energy at 298.15 K (Hartree): -440.294294
Enthalpy at 298.15 K (Hartree): -440.29335
Free energy at 298.15 K (Hartree): -440.339062
Heat capacity at 298.15 K (cal/mol K): 37.092
Atomization energy at 0 K (kcal/mol): -1887.3663494081
Atomization energy at 298.15 K (kcal/mol): -1898.820898694
Atomization enthalpy at 298.15 K (kcal/mol): -1910.082802717
Atomization free energy at 298.15 K (kcal/mol): -1752.6338920181