Molecule SMILES: Cn1cnc2c1COC2
Rotational constants A, B, C (GHz): 3.20415, 1.56639, 1.07339
Dipole moment mu (Debye): 4.1951
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1087.9381
Zero-point vibrational energy (Hartree): 0.138523
Internal energy at 0 K (Hartree): -418.027399
Internal energy at 298.15 K (Hartree): -418.019559
Enthalpy at 298.15 K (Hartree): -418.018615
Free energy at 298.15 K (Hartree): -418.060266
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1701.981365538
Atomization energy at 298.15 K (kcal/mol): -1712.1708566801
Atomization enthalpy at 298.15 K (kcal/mol): -1721.653772688
Atomization free energy at 298.15 K (kcal/mol): -1586.105553598