Molecule SMILES: COC1(CC1)CC(=O)N
Rotational constants A, B, C (GHz): 2.45774, 1.20971, 0.98258
Dipole moment mu (Debye): 3.7928
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1278.9815
Zero-point vibrational energy (Hartree): 0.16941
Internal energy at 0 K (Hartree): -440.298165
Internal energy at 298.15 K (Hartree): -440.288305
Enthalpy at 298.15 K (Hartree): -440.287361
Free energy at 298.15 K (Hartree): -440.333489
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -1883.475166099
Atomization energy at 298.15 K (kcal/mol): -1895.062747293
Atomization enthalpy at 298.15 K (kcal/mol): -1906.324651316
Atomization free energy at 298.15 K (kcal/mol): -1749.1367843611