Molecule SMILES: CC1CC2NC2C(C)O1
Rotational constants A, B, C (GHz): 2.34371, 1.59304, 1.07101
Dipole moment mu (Debye): 2.3735
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1205.2431
Zero-point vibrational energy (Hartree): 0.19521
Internal energy at 0 K (Hartree): -404.342218
Internal energy at 298.15 K (Hartree): -404.333451
Enthalpy at 298.15 K (Hartree): -404.332506
Free energy at 298.15 K (Hartree): -404.375254
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -2047.452052925
Atomization energy at 298.15 K (kcal/mol): -2061.5032344531
Atomization enthalpy at 298.15 K (kcal/mol): -2073.950502977
Atomization free energy at 298.15 K (kcal/mol): -1898.562992495