Molecule SMILES: CC1NC11COCC1C
Rotational constants A, B, C (GHz): 2.61742, 1.30204, 1.13917
Dipole moment mu (Debye): 2.2187
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1214.0604
Zero-point vibrational energy (Hartree): 0.194581
Internal energy at 0 K (Hartree): -404.333299
Internal energy at 298.15 K (Hartree): -404.324069
Enthalpy at 298.15 K (Hartree): -404.323124
Free energy at 298.15 K (Hartree): -404.367279
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -2041.855300154
Atomization energy at 298.15 K (kcal/mol): -2055.6159450151
Atomization enthalpy at 298.15 K (kcal/mol): -2068.063213539
Atomization free energy at 298.15 K (kcal/mol): -1893.55860822