Molecule SMILES: C1OC2CCCC3NC123
Rotational constants A, B, C (GHz): 2.36537, 1.93133, 1.30069
Dipole moment mu (Debye): 1.8831
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1024.6073
Zero-point vibrational energy (Hartree): 0.173977
Internal energy at 0 K (Hartree): -403.117
Internal energy at 298.15 K (Hartree): -403.109664
Enthalpy at 298.15 K (Hartree): -403.10872
Free energy at 298.15 K (Hartree): -403.148551
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1906.4683508771
Atomization energy at 298.15 K (kcal/mol): -1919.640392296
Atomization enthalpy at 298.15 K (kcal/mol): -1930.902296319
Atomization free energy at 298.15 K (kcal/mol): -1770.0184013541