Molecule SMILES: CC1NC1C1(O)CC1C
Rotational constants A, B, C (GHz): 2.86047, 1.12448, 1.01631
Dipole moment mu (Debye): 2.5729
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1318.0644
Zero-point vibrational energy (Hartree): 0.193194
Internal energy at 0 K (Hartree): -404.313964
Internal energy at 298.15 K (Hartree): -404.304291
Enthalpy at 298.15 K (Hartree): -404.303346
Free energy at 298.15 K (Hartree): -404.348132
Heat capacity at 298.15 K (cal/mol K): 37.313
Atomization energy at 0 K (kcal/mol): -2029.722413639
Atomization energy at 298.15 K (kcal/mol): -2043.205072013
Atomization enthalpy at 298.15 K (kcal/mol): -2055.652340537
Atomization free energy at 298.15 K (kcal/mol): -1881.543693397