Molecule SMILES: C1CC23C4OC12C1C4N31
Rotational constants A, B, C (GHz): 3.30284, 2.16478, 1.90462
Dipole moment mu (Debye): 0.6247
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 784.3147
Zero-point vibrational energy (Hartree): 0.12574
Internal energy at 0 K (Hartree): -400.598345
Internal energy at 298.15 K (Hartree): -400.592475
Enthalpy at 298.15 K (Hartree): -400.591531
Free energy at 298.15 K (Hartree): -400.62819
Heat capacity at 298.15 K (cal/mol K): 25.135
Atomization energy at 0 K (kcal/mol): -1581.6929103101
Atomization energy at 298.15 K (kcal/mol): -1592.230668947
Atomization enthalpy at 298.15 K (kcal/mol): -1601.12058895
Atomization free energy at 298.15 K (kcal/mol): -1470.914353977