Molecule SMILES: CC12CN3CC1C23C
Rotational constants A, B, C (GHz): 2.78849, 2.39024, 1.84508
Dipole moment mu (Debye): 1.7666
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 842.793
Zero-point vibrational energy (Hartree): 0.165769
Internal energy at 0 K (Hartree): -327.862975
Internal energy at 298.15 K (Hartree): -327.855422
Enthalpy at 298.15 K (Hartree): -327.854478
Free energy at 298.15 K (Hartree): -327.894195
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1787.589280863
Atomization energy at 298.15 K (kcal/mol): -1799.736600085
Atomization enthalpy at 298.15 K (kcal/mol): -1810.406135612
Atomization free energy at 298.15 K (kcal/mol): -1660.3147679381