Molecule SMILES: CC1(C)NC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.65835, 1.52081, 1.28224
Dipole moment mu (Debye): 4.9934
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1068.9904
Zero-point vibrational energy (Hartree): 0.15957
Internal energy at 0 K (Hartree): -419.235754
Internal energy at 298.15 K (Hartree): -419.227276
Enthalpy at 298.15 K (Hartree): -419.226332
Free energy at 298.15 K (Hartree): -419.268455
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1832.383383319
Atomization energy at 298.15 K (kcal/mol): -1843.9496292071
Atomization enthalpy at 298.15 K (kcal/mol): -1854.618537225
Atomization free energy at 298.15 K (kcal/mol): -1703.032443113