Molecule SMILES: OCC1CCC2NC12
Rotational constants A, B, C (GHz): 4.14334, 1.50639, 1.25227
Dipole moment mu (Debye): 1.6879
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1001.1522
Zero-point vibrational energy (Hartree): 0.167726
Internal energy at 0 K (Hartree): -365.045329
Internal energy at 298.15 K (Hartree): -365.037727
Enthalpy at 298.15 K (Hartree): -365.036782
Free energy at 298.15 K (Hartree): -365.077231
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1765.342204286
Atomization energy at 298.15 K (kcal/mol): -1777.458148058
Atomization enthalpy at 298.15 K (kcal/mol): -1788.127056076
Atomization free energy at 298.15 K (kcal/mol): -1638.2396288271