Molecule SMILES: CCC12C(C)C1NC2=O
Rotational constants A, B, C (GHz): 2.06133, 1.5182, 1.23685
Dipole moment mu (Debye): 3.5101
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1158.2963
Zero-point vibrational energy (Hartree): 0.170412
Internal energy at 0 K (Hartree): -403.154387
Internal energy at 298.15 K (Hartree): -403.145161
Enthalpy at 298.15 K (Hartree): -403.144217
Free energy at 298.15 K (Hartree): -403.188331
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1929.9290298601
Atomization energy at 298.15 K (kcal/mol): -1941.915079269
Atomization enthalpy at 298.15 K (kcal/mol): -1953.176983292
Atomization free energy at 298.15 K (kcal/mol): -1794.9807093741