Molecule SMILES: CC1(O)C2CC1C1NC21
Rotational constants A, B, C (GHz): 2.81165, 1.86088, 1.462
Dipole moment mu (Debye): 3.3382
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 963.3754
Zero-point vibrational energy (Hartree): 0.173086
Internal energy at 0 K (Hartree): -403.095296
Internal energy at 298.15 K (Hartree): -403.088072
Enthalpy at 298.15 K (Hartree): -403.087128
Free energy at 298.15 K (Hartree): -403.126382
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1892.8488955411
Atomization energy at 298.15 K (kcal/mol): -1906.0912179681
Atomization enthalpy at 298.15 K (kcal/mol): -1917.353121991
Atomization free energy at 298.15 K (kcal/mol): -1756.107154333