Molecule SMILES: C1CN2C1C21CCOC1
Rotational constants A, B, C (GHz): 3.91618, 1.24166, 1.13028
Dipole moment mu (Debye): 2.6545
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1141.1432
Zero-point vibrational energy (Hartree): 0.17323
Internal energy at 0 K (Hartree): -403.101358
Internal energy at 298.15 K (Hartree): -403.093791
Enthalpy at 298.15 K (Hartree): -403.092847
Free energy at 298.15 K (Hartree): -403.133656
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1896.652855099
Atomization energy at 298.15 K (kcal/mol): -1909.6799419391
Atomization enthalpy at 298.15 K (kcal/mol): -1920.941845962
Atomization free energy at 298.15 K (kcal/mol): -1760.671654799