Molecule SMILES: CN1C(C=O)C11CCC1
Rotational constants A, B, C (GHz): 2.52875, 1.37487, 1.19894
Dipole moment mu (Debye): 1.6236
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1150.4128
Zero-point vibrational energy (Hartree): 0.16956
Internal energy at 0 K (Hartree): -403.116734
Internal energy at 298.15 K (Hartree): -403.107667
Enthalpy at 298.15 K (Hartree): -403.106723
Free energy at 298.15 K (Hartree): -403.15043
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1906.301433483
Atomization energy at 298.15 K (kcal/mol): -1918.387256823
Atomization enthalpy at 298.15 K (kcal/mol): -1929.649160846
Atomization free energy at 298.15 K (kcal/mol): -1771.197490765