Molecule SMILES: CC12NC(=O)C3CC1C23
Rotational constants A, B, C (GHz): 2.90971, 1.74435, 1.29545
Dipole moment mu (Debye): 3.9925
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 998.3133
Zero-point vibrational energy (Hartree): 0.149397
Internal energy at 0 K (Hartree): -401.96281
Internal energy at 298.15 K (Hartree): -401.955464
Enthalpy at 298.15 K (Hartree): -401.95452
Free energy at 298.15 K (Hartree): -401.994147
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1810.055358081
Atomization energy at 298.15 K (kcal/mol): -1821.444018922
Atomization enthalpy at 298.15 K (kcal/mol): -1831.519930935
Atomization free energy at 298.15 K (kcal/mol): -1686.842083404