Molecule SMILES: C1NC1C1OC11CCC1
Rotational constants A, B, C (GHz): 3.74438, 0.97606, 0.89936
Dipole moment mu (Debye): 1.6913
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1376.8235
Zero-point vibrational energy (Hartree): 0.171071
Internal energy at 0 K (Hartree): -403.08891
Internal energy at 298.15 K (Hartree): -403.080402
Enthalpy at 298.15 K (Hartree): -403.079458
Free energy at 298.15 K (Hartree): -403.122818
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1888.841623067
Atomization energy at 298.15 K (kcal/mol): -1901.278223938
Atomization enthalpy at 298.15 K (kcal/mol): -1912.540127961
Atomization free energy at 298.15 K (kcal/mol): -1753.870712257