Molecule SMILES: OC1CC2CC3C2N3C1
Rotational constants A, B, C (GHz): 2.69923, 1.72573, 1.53939
Dipole moment mu (Debye): 0.7278
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 966.213
Zero-point vibrational energy (Hartree): 0.173817
Internal energy at 0 K (Hartree): -403.106614
Internal energy at 298.15 K (Hartree): -403.099311
Enthalpy at 298.15 K (Hartree): -403.098367
Free energy at 298.15 K (Hartree): -403.137923
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1899.951042403
Atomization energy at 298.15 K (kcal/mol): -1913.1437916191
Atomization enthalpy at 298.15 K (kcal/mol): -1924.405695642
Atomization free energy at 298.15 K (kcal/mol): -1763.3492357021