Molecule SMILES: C1OC1C12CN3CC1C23
Rotational constants A, B, C (GHz): 4.42646, 1.20384, 1.15099
Dipole moment mu (Debye): 2.6323
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1104.4724
Zero-point vibrational energy (Hartree): 0.148728
Internal energy at 0 K (Hartree): -401.839173
Internal energy at 298.15 K (Hartree): -401.831999
Enthalpy at 298.15 K (Hartree): -401.831055
Free energy at 298.15 K (Hartree): -401.871162
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1732.4720278481
Atomization energy at 298.15 K (kcal/mol): -1743.9686202371
Atomization enthalpy at 298.15 K (kcal/mol): -1754.04453225
Atomization free energy at 298.15 K (kcal/mol): -1609.6678890391