Molecule SMILES: OC1CC2CC3C1N3C2
Rotational constants A, B, C (GHz): 2.74397, 1.75123, 1.54731
Dipole moment mu (Debye): 2.3288
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 957.1484
Zero-point vibrational energy (Hartree): 0.174976
Internal energy at 0 K (Hartree): -403.144529
Internal energy at 298.15 K (Hartree): -403.137378
Enthalpy at 298.15 K (Hartree): -403.136434
Free energy at 298.15 K (Hartree): -403.17624
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1923.743046138
Atomization energy at 298.15 K (kcal/mol): -1937.0311767221
Atomization enthalpy at 298.15 K (kcal/mol): -1948.293080745
Atomization free energy at 298.15 K (kcal/mol): -1787.3934980551