Molecule SMILES: C1OC2CC11NC1CC2
Rotational constants A, B, C (GHz): 2.38309, 2.15905, 1.52166
Dipole moment mu (Debye): 2.1168
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 937.4906
Zero-point vibrational energy (Hartree): 0.17535
Internal energy at 0 K (Hartree): -403.116509
Internal energy at 298.15 K (Hartree): -403.109803
Enthalpy at 298.15 K (Hartree): -403.108859
Free energy at 298.15 K (Hartree): -403.147092
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1906.1602439581
Atomization energy at 298.15 K (kcal/mol): -1919.727616047
Atomization enthalpy at 298.15 K (kcal/mol): -1930.98952007
Atomization free energy at 298.15 K (kcal/mol): -1769.102865723