Molecule SMILES: CCCN1CC1COC
Rotational constants A, B, C (GHz): 2.26946, 0.91187, 0.72192
Dipole moment mu (Debye): 1.9222
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1703.7952
Zero-point vibrational energy (Hartree): 0.215533
Internal energy at 0 K (Hartree): -405.506757
Internal energy at 298.15 K (Hartree): -405.495837
Enthalpy at 298.15 K (Hartree): -405.494893
Free energy at 298.15 K (Hartree): -405.543706
Heat capacity at 298.15 K (cal/mol K): 38.669
Atomization energy at 0 K (kcal/mol): -2150.359136362
Atomization energy at 298.15 K (kcal/mol): -2164.8363965011
Atomization enthalpy at 298.15 K (kcal/mol): -2178.470284544
Atomization free energy at 298.15 K (kcal/mol): -1990.554556877