Molecule SMILES: CC1OCC2C3CC1N23
Rotational constants A, B, C (GHz): 2.85951, 1.76578, 1.36823
Dipole moment mu (Debye): 0.6549
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1003.4483
Zero-point vibrational energy (Hartree): 0.173397
Internal energy at 0 K (Hartree): -403.112713
Internal energy at 298.15 K (Hartree): -403.1053
Enthalpy at 298.15 K (Hartree): -403.104356
Free energy at 298.15 K (Hartree): -403.144168
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1903.7782197941
Atomization energy at 298.15 K (kcal/mol): -1916.90194302
Atomization enthalpy at 298.15 K (kcal/mol): -1928.163847043
Atomization free energy at 298.15 K (kcal/mol): -1767.268029407