Molecule SMILES: c1coc(c1C2CC2)N
Rotational constants A, B, C (GHz): 2.99279, 1.36088, 0.98841
Dipole moment mu (Debye): 1.5173
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1189.0686
Zero-point vibrational energy (Hartree): 0.148889
Internal energy at 0 K (Hartree): -401.960465
Internal energy at 298.15 K (Hartree): -401.95219
Enthalpy at 298.15 K (Hartree): -401.951246
Free energy at 298.15 K (Hartree): -401.993694
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1808.583849476
Atomization energy at 298.15 K (kcal/mol): -1819.389554456
Atomization enthalpy at 298.15 K (kcal/mol): -1829.465466469
Atomization free energy at 298.15 K (kcal/mol): -1686.557821827