Molecule SMILES: CC1C2CCNC(=O)N12
Rotational constants A, B, C (GHz): 2.22706, 1.91756, 1.28289
Dipole moment mu (Debye): 4.4688
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1036.4525
Zero-point vibrational energy (Hartree): 0.161731
Internal energy at 0 K (Hartree): -419.234725
Internal energy at 298.15 K (Hartree): -419.226562
Enthalpy at 298.15 K (Hartree): -419.225618
Free energy at 298.15 K (Hartree): -419.267336
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1831.7376765581
Atomization energy at 298.15 K (kcal/mol): -1843.5015877811
Atomization enthalpy at 298.15 K (kcal/mol): -1854.170495799
Atomization free energy at 298.15 K (kcal/mol): -1702.3302605421