Molecule SMILES: CCC1(CN(C1)C)OC
Rotational constants A, B, C (GHz): 2.49567, 1.15557, 0.94153
Dipole moment mu (Debye): 0.91
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1404.7783
Zero-point vibrational energy (Hartree): 0.215293
Internal energy at 0 K (Hartree): -405.518027
Internal energy at 298.15 K (Hartree): -405.507452
Enthalpy at 298.15 K (Hartree): -405.506508
Free energy at 298.15 K (Hartree): -405.553325
Heat capacity at 298.15 K (cal/mol K): 38.96
Atomization energy at 0 K (kcal/mol): -2157.4311627921
Atomization energy at 298.15 K (kcal/mol): -2172.1249135361
Atomization enthalpy at 298.15 K (kcal/mol): -2185.758801579
Atomization free energy at 298.15 K (kcal/mol): -1996.590565948