Molecule SMILES: CCC1C2NC2C1OC
Rotational constants A, B, C (GHz): 1.92825, 1.60825, 1.01936
Dipole moment mu (Debye): 2.1972
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1266.1319
Zero-point vibrational energy (Hartree): 0.193398
Internal energy at 0 K (Hartree): -404.28879
Internal energy at 298.15 K (Hartree): -404.2791
Enthalpy at 298.15 K (Hartree): -404.278156
Free energy at 298.15 K (Hartree): -404.323832
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -2013.925502073
Atomization energy at 298.15 K (kcal/mol): -2027.3974927941
Atomization enthalpy at 298.15 K (kcal/mol): -2039.845388827
Atomization free energy at 298.15 K (kcal/mol): -1866.295224697