Molecule SMILES: CC1OC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.27815, 1.80887, 1.45879
Dipole moment mu (Debye): 0.9324
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 933.1065
Zero-point vibrational energy (Hartree): 0.149235
Internal energy at 0 K (Hartree): -401.868123
Internal energy at 298.15 K (Hartree): -401.86127
Enthalpy at 298.15 K (Hartree): -401.860326
Free energy at 298.15 K (Hartree): -401.899324
Heat capacity at 298.15 K (cal/mol K): 28.058
Atomization energy at 0 K (kcal/mol): -1750.6384133981
Atomization energy at 298.15 K (kcal/mol): -1762.336436176
Atomization enthalpy at 298.15 K (kcal/mol): -1772.412348189
Atomization free energy at 298.15 K (kcal/mol): -1627.339797497