Molecule SMILES: CC1(O)C2CN2C1(C)C
Rotational constants A, B, C (GHz): 1.90773, 1.80615, 1.51167
Dipole moment mu (Debye): 2.495
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1070.4747
Zero-point vibrational energy (Hartree): 0.191569
Internal energy at 0 K (Hartree): -404.308436
Internal energy at 298.15 K (Hartree): -404.298758
Enthalpy at 298.15 K (Hartree): -404.297814
Free energy at 298.15 K (Hartree): -404.341591
Heat capacity at 298.15 K (cal/mol K): 38.337
Atomization energy at 0 K (kcal/mol): -2026.253543887
Atomization energy at 298.15 K (kcal/mol): -2039.733064716
Atomization enthalpy at 298.15 K (kcal/mol): -2052.180960749
Atomization free energy at 298.15 K (kcal/mol): -1877.439157028