Molecule SMILES: CN1C2C1C1OCCC21
Rotational constants A, B, C (GHz): 3.09725, 1.4131, 1.39501
Dipole moment mu (Debye): 2.1437
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1056.9997
Zero-point vibrational energy (Hartree): 0.17287
Internal energy at 0 K (Hartree): -403.098065
Internal energy at 298.15 K (Hartree): -403.090511
Enthalpy at 298.15 K (Hartree): -403.089567
Free energy at 298.15 K (Hartree): -403.129855
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1894.586467962
Atomization energy at 298.15 K (kcal/mol): -1907.621712419
Atomization enthalpy at 298.15 K (kcal/mol): -1918.883616442
Atomization free energy at 298.15 K (kcal/mol): -1758.28649309