Molecule SMILES: NC(=O)C1C2C3CC3C12
Rotational constants A, B, C (GHz): 2.99326, 1.37975, 1.34714
Dipole moment mu (Debye): 3.6001
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1038.9827
Zero-point vibrational energy (Hartree): 0.147865
Internal energy at 0 K (Hartree): -401.899444
Internal energy at 298.15 K (Hartree): -401.891394
Enthalpy at 298.15 K (Hartree): -401.89045
Free energy at 298.15 K (Hartree): -401.93217
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1770.292622787
Atomization energy at 298.15 K (kcal/mol): -1781.239517292
Atomization enthalpy at 298.15 K (kcal/mol): -1791.315429305
Atomization free energy at 298.15 K (kcal/mol): -1647.950958111