Molecule SMILES: CC12CN3C1CC23C
Rotational constants A, B, C (GHz): 2.74827, 2.23076, 2.11884
Dipole moment mu (Debye): 1.9112
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 823.8801
Zero-point vibrational energy (Hartree): 0.165031
Internal energy at 0 K (Hartree): -327.844398
Internal energy at 298.15 K (Hartree): -327.836898
Enthalpy at 298.15 K (Hartree): -327.835953
Free energy at 298.15 K (Hartree): -327.875453
Heat capacity at 298.15 K (cal/mol K): 29.738
Atomization energy at 0 K (kcal/mol): -1775.93204617
Atomization energy at 298.15 K (kcal/mol): -1788.1126233691
Atomization enthalpy at 298.15 K (kcal/mol): -1798.781531387
Atomization free energy at 298.15 K (kcal/mol): -1648.55399426