Molecule SMILES: C1OC2C3NC3CCC12
Rotational constants A, B, C (GHz): 2.8038, 1.72944, 1.30159
Dipole moment mu (Debye): 2.2968
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1020.793
Zero-point vibrational energy (Hartree): 0.174952
Internal energy at 0 K (Hartree): -403.116969
Internal energy at 298.15 K (Hartree): -403.10975
Enthalpy at 298.15 K (Hartree): -403.108806
Free energy at 298.15 K (Hartree): -403.149002
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1906.448898098
Atomization energy at 298.15 K (kcal/mol): -1919.69435807
Atomization enthalpy at 298.15 K (kcal/mol): -1930.956262093
Atomization free energy at 298.15 K (kcal/mol): -1770.3014079131