Molecule SMILES: CC1C2N1CC1OC21C
Rotational constants A, B, C (GHz): 2.91936, 1.42521, 1.17793
Dipole moment mu (Debye): 1.1696
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1139.9897
Zero-point vibrational energy (Hartree): 0.170608
Internal energy at 0 K (Hartree): -403.121655
Internal energy at 298.15 K (Hartree): -403.113328
Enthalpy at 298.15 K (Hartree): -403.112384
Free energy at 298.15 K (Hartree): -403.154017
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1909.389405272
Atomization energy at 298.15 K (kcal/mol): -1921.9395852721
Atomization enthalpy at 298.15 K (kcal/mol): -1933.201489295
Atomization free energy at 298.15 K (kcal/mol): -1773.448365548