Molecule SMILES: CC1C2N1C(C)C2(C)O
Rotational constants A, B, C (GHz): 2.23245, 1.55393, 1.24744
Dipole moment mu (Debye): 1.7469
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1154.9648
Zero-point vibrational energy (Hartree): 0.192379
Internal energy at 0 K (Hartree): -404.310076
Internal energy at 298.15 K (Hartree): -404.300404
Enthalpy at 298.15 K (Hartree): -404.29946
Free energy at 298.15 K (Hartree): -404.343497
Heat capacity at 298.15 K (cal/mol K): 37.739
Atomization energy at 0 K (kcal/mol): -2027.282658647
Atomization energy at 298.15 K (kcal/mol): -2040.7659445301
Atomization enthalpy at 298.15 K (kcal/mol): -2053.213840563
Atomization free energy at 298.15 K (kcal/mol): -1878.635189182