Molecule SMILES: CC1C2OCC3N1C23C
Rotational constants A, B, C (GHz): 2.6158, 1.71464, 1.44896
Dipole moment mu (Debye): 0.7959
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1018.5457
Zero-point vibrational energy (Hartree): 0.171639
Internal energy at 0 K (Hartree): -403.111063
Internal energy at 298.15 K (Hartree): -403.102896
Enthalpy at 298.15 K (Hartree): -403.101952
Free energy at 298.15 K (Hartree): -403.143374
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1902.7428299441
Atomization energy at 298.15 K (kcal/mol): -1915.393411384
Atomization enthalpy at 298.15 K (kcal/mol): -1926.655315407
Atomization free energy at 298.15 K (kcal/mol): -1766.769787261