Molecule SMILES: COCC1NC11CCC1
Rotational constants A, B, C (GHz): 2.82661, 1.01646, 0.85868
Dipole moment mu (Debye): 0.6625
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1458.1687
Zero-point vibrational energy (Hartree): 0.193754
Internal energy at 0 K (Hartree): -404.299281
Internal energy at 298.15 K (Hartree): -404.289683
Enthalpy at 298.15 K (Hartree): -404.288739
Free energy at 298.15 K (Hartree): -404.33464
Heat capacity at 298.15 K (cal/mol K): 35.107
Atomization energy at 0 K (kcal/mol): -2020.508698992
Atomization energy at 298.15 K (kcal/mol): -2034.038420541
Atomization enthalpy at 298.15 K (kcal/mol): -2046.486316574
Atomization free energy at 298.15 K (kcal/mol): -1873.077341969