Molecule SMILES: OC12CC3C1C1C2CN31
Rotational constants A, B, C (GHz): 3.05089, 1.93438, 1.75958
Dipole moment mu (Debye): 1.6795
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 855.1358
Zero-point vibrational energy (Hartree): 0.149651
Internal energy at 0 K (Hartree): -401.854987
Internal energy at 298.15 K (Hartree): -401.848564
Enthalpy at 298.15 K (Hartree): -401.84762
Free energy at 298.15 K (Hartree): -401.885265
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1742.3954551741
Atomization energy at 298.15 K (kcal/mol): -1754.363306822
Atomization enthalpy at 298.15 K (kcal/mol): -1764.439218835
Atomization free energy at 298.15 K (kcal/mol): -1618.5176484661