Molecule SMILES: O=CCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.30325, 1.06936, 1.01507
Dipole moment mu (Debye): 1.2737
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1192.2767
Zero-point vibrational energy (Hartree): 0.147391
Internal energy at 0 K (Hartree): -401.885271
Internal energy at 298.15 K (Hartree): -401.877478
Enthalpy at 298.15 K (Hartree): -401.876533
Free energy at 298.15 K (Hartree): -401.918673
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1761.3989377301
Atomization energy at 298.15 K (kcal/mol): -1772.507102048
Atomization enthalpy at 298.15 K (kcal/mol): -1782.582386552
Atomization free energy at 298.15 K (kcal/mol): -1639.4814691381