Molecule SMILES: OC1C2C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.28596, 1.87163, 1.73825
Dipole moment mu (Debye): 2.1161
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 852.3181
Zero-point vibrational energy (Hartree): 0.151589
Internal energy at 0 K (Hartree): -401.910654
Internal energy at 298.15 K (Hartree): -401.904519
Enthalpy at 298.15 K (Hartree): -401.903575
Free energy at 298.15 K (Hartree): -401.940736
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1777.3269986771
Atomization energy at 298.15 K (kcal/mol): -1789.4755729171
Atomization enthalpy at 298.15 K (kcal/mol): -1799.55148493
Atomization free energy at 298.15 K (kcal/mol): -1653.3262002051