Molecule SMILES: C1OC2CC1C1NC21
Rotational constants A, B, C (GHz): 3.93841, 2.33819, 2.16691
Dipole moment mu (Debye): 1.5099
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 711.0528
Zero-point vibrational energy (Hartree): 0.146649
Internal energy at 0 K (Hartree): -363.835483
Internal energy at 298.15 K (Hartree): -363.829957
Enthalpy at 298.15 K (Hartree): -363.829013
Free energy at 298.15 K (Hartree): -363.864719
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1634.0045705861
Atomization energy at 298.15 K (kcal/mol): -1645.646117554
Atomization enthalpy at 298.15 K (kcal/mol): -1655.129661071
Atomization free energy at 298.15 K (kcal/mol): -1518.600017905