Molecule SMILES: CC1C2N1C(=O)C2(C)C
Rotational constants A, B, C (GHz): 2.29901, 1.54021, 1.404
Dipole moment mu (Debye): 3.7517
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1082.6642
Zero-point vibrational energy (Hartree): 0.169191
Internal energy at 0 K (Hartree): -403.139032
Internal energy at 298.15 K (Hartree): -403.129684
Enthalpy at 298.15 K (Hartree): -403.12874
Free energy at 298.15 K (Hartree): -403.172509
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1920.293629165
Atomization energy at 298.15 K (kcal/mol): -1932.203122476
Atomization enthalpy at 298.15 K (kcal/mol): -1943.465026499
Atomization free energy at 298.15 K (kcal/mol): -1785.052261976