Molecule SMILES: C1CN2C1C1OCCC21
Rotational constants A, B, C (GHz): 2.79438, 1.7519, 1.6269
Dipole moment mu (Debye): 1.0103
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 943.8586
Zero-point vibrational energy (Hartree): 0.174612
Internal energy at 0 K (Hartree): -403.101585
Internal energy at 298.15 K (Hartree): -403.094677
Enthalpy at 298.15 K (Hartree): -403.093733
Free energy at 298.15 K (Hartree): -403.132736
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1896.795299642
Atomization energy at 298.15 K (kcal/mol): -1910.235914913
Atomization enthalpy at 298.15 K (kcal/mol): -1921.497818936
Atomization free energy at 298.15 K (kcal/mol): -1760.094346519