Molecule SMILES: CCC1C2C3N2CC13O
Rotational constants A, B, C (GHz): 2.68297, 1.5091, 1.22851
Dipole moment mu (Debye): 2.4628
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1099.3756
Zero-point vibrational energy (Hartree): 0.170971
Internal energy at 0 K (Hartree): -403.081534
Internal energy at 298.15 K (Hartree): -403.073259
Enthalpy at 298.15 K (Hartree): -403.072315
Free energy at 298.15 K (Hartree): -403.114216
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1884.213116683
Atomization energy at 298.15 K (kcal/mol): -1896.7959271511
Atomization enthalpy at 298.15 K (kcal/mol): -1908.057831174
Atomization free energy at 298.15 K (kcal/mol): -1748.4728798391