Molecule SMILES: CCOCCCN1CC1
Rotational constants A, B, C (GHz): 7.36741, 0.46226, 0.45058
Dipole moment mu (Debye): 1.7113
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 2500.3124
Zero-point vibrational energy (Hartree): 0.21572
Internal energy at 0 K (Hartree): -405.510571
Internal energy at 298.15 K (Hartree): -405.49972
Enthalpy at 298.15 K (Hartree): -405.498776
Free energy at 298.15 K (Hartree): -405.548096
Heat capacity at 298.15 K (cal/mol K): 38.038
Atomization energy at 0 K (kcal/mol): -2152.7524556881
Atomization energy at 298.15 K (kcal/mol): -2167.2730139481
Atomization enthalpy at 298.15 K (kcal/mol): -2180.906901991
Atomization free energy at 298.15 K (kcal/mol): -1993.309321387