Molecule SMILES: NC(=O)C12CCC1CC2
Rotational constants A, B, C (GHz): 2.62609, 1.51104, 1.17755
Dipole moment mu (Debye): 3.2635
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1114.4492
Zero-point vibrational energy (Hartree): 0.17195
Internal energy at 0 K (Hartree): -403.160465
Internal energy at 298.15 K (Hartree): -403.151732
Enthalpy at 298.15 K (Hartree): -403.150787
Free energy at 298.15 K (Hartree): -403.194612
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1933.743029562
Atomization energy at 298.15 K (kcal/mol): -1946.038440908
Atomization enthalpy at 298.15 K (kcal/mol): -1957.299717422
Atomization free energy at 298.15 K (kcal/mol): -1798.922093403