Molecule SMILES: C1OC1C12NC1C1CC21
Rotational constants A, B, C (GHz): 3.98846, 1.2592, 1.14774
Dipole moment mu (Debye): 1.413
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1103.4133
Zero-point vibrational energy (Hartree): 0.147795
Internal energy at 0 K (Hartree): -401.830044
Internal energy at 298.15 K (Hartree): -401.822582
Enthalpy at 298.15 K (Hartree): -401.821638
Free energy at 298.15 K (Hartree): -401.862291
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1726.743498187
Atomization energy at 298.15 K (kcal/mol): -1738.0593679841
Atomization enthalpy at 298.15 K (kcal/mol): -1748.135279997
Atomization free energy at 298.15 K (kcal/mol): -1604.1012567001