Molecule SMILES: COC1C2C(C)N2C1C
Rotational constants A, B, C (GHz): 2.26605, 1.39305, 1.28416
Dipole moment mu (Debye): 1.7185
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1173.2159
Zero-point vibrational energy (Hartree): 0.193124
Internal energy at 0 K (Hartree): -404.290178
Internal energy at 298.15 K (Hartree): -404.280486
Enthalpy at 298.15 K (Hartree): -404.279541
Free energy at 298.15 K (Hartree): -404.324329
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -2014.7964845651
Atomization energy at 298.15 K (kcal/mol): -2028.2672202681
Atomization enthalpy at 298.15 K (kcal/mol): -2040.714488792
Atomization free energy at 298.15 K (kcal/mol): -1866.60709667