Molecule SMILES: OC12CC(C=C1)C1NC21
Rotational constants A, B, C (GHz): 2.59235, 1.99755, 1.69001
Dipole moment mu (Debye): 1.3098
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 885.3532
Zero-point vibrational energy (Hartree): 0.149882
Internal energy at 0 K (Hartree): -401.90619
Internal energy at 298.15 K (Hartree): -401.899459
Enthalpy at 298.15 K (Hartree): -401.898515
Free energy at 298.15 K (Hartree): -401.936625
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1774.525798501
Atomization energy at 298.15 K (kcal/mol): -1786.300377377
Atomization enthalpy at 298.15 K (kcal/mol): -1796.37628939
Atomization free energy at 298.15 K (kcal/mol): -1650.746510706