Molecule SMILES: CCC1NC11COC1C
Rotational constants A, B, C (GHz): 3.16182, 0.96657, 0.89053
Dipole moment mu (Debye): 1.9874
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1447.1451
Zero-point vibrational energy (Hartree): 0.193048
Internal energy at 0 K (Hartree): -404.3119
Internal energy at 298.15 K (Hartree): -404.302143
Enthalpy at 298.15 K (Hartree): -404.301199
Free energy at 298.15 K (Hartree): -404.346846
Heat capacity at 298.15 K (cal/mol K): 36.005
Atomization energy at 0 K (kcal/mol): -2028.427235063
Atomization energy at 298.15 K (kcal/mol): -2041.8571826811
Atomization enthalpy at 298.15 K (kcal/mol): -2054.305078714
Atomization free energy at 298.15 K (kcal/mol): -1880.7367168231