Molecule SMILES: CN1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.87032, 3.11486, 2.61615
Dipole moment mu (Debye): 1.4949
Isotropic polarizability alpha (Bohr^3): 56.31
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 573.5809
Zero-point vibrational energy (Hartree): 0.112597
Internal energy at 0 K (Hartree): -324.460304
Internal energy at 298.15 K (Hartree): -324.454343
Enthalpy at 298.15 K (Hartree): -324.453399
Free energy at 298.15 K (Hartree): -324.489819
Heat capacity at 298.15 K (cal/mol K): 22.873
Atomization energy at 0 K (kcal/mol): -1302.767042337
Atomization energy at 298.15 K (kcal/mol): -1311.469337149
Atomization enthalpy at 298.15 K (kcal/mol): -1319.17452016
Atomization free energy at 298.15 K (kcal/mol): -1210.035644844