Molecule SMILES: C1NC11CCCC2OC12
Rotational constants A, B, C (GHz): 2.74208, 1.59331, 1.22698
Dipole moment mu (Debye): 1.0606
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1073.6306
Zero-point vibrational energy (Hartree): 0.17362
Internal energy at 0 K (Hartree): -403.122274
Internal energy at 298.15 K (Hartree): -403.114712
Enthalpy at 298.15 K (Hartree): -403.113768
Free energy at 298.15 K (Hartree): -403.154124
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1909.777833343
Atomization energy at 298.15 K (kcal/mol): -1922.8080577281
Atomization enthalpy at 298.15 K (kcal/mol): -1934.069961751
Atomization free energy at 298.15 K (kcal/mol): -1773.5155090111