Molecule SMILES: NC(=O)C12CC3CC1C23
Rotational constants A, B, C (GHz): 3.65976, 1.36228, 1.1498
Dipole moment mu (Debye): 3.3074
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1082.8745
Zero-point vibrational energy (Hartree): 0.148932
Internal energy at 0 K (Hartree): -401.936422
Internal energy at 298.15 K (Hartree): -401.928585
Enthalpy at 298.15 K (Hartree): -401.927641
Free energy at 298.15 K (Hartree): -401.968916
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1793.496650589
Atomization energy at 298.15 K (kcal/mol): -1804.577204511
Atomization enthalpy at 298.15 K (kcal/mol): -1814.653116524
Atomization free energy at 298.15 K (kcal/mol): -1671.009403825