Molecule SMILES: CC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.32599, 3.32894, 2.45938
Dipole moment mu (Debye): 1.9572
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 615.8041
Zero-point vibrational energy (Hartree): 0.13753
Internal energy at 0 K (Hartree): -288.545722
Internal energy at 298.15 K (Hartree): -288.539859
Enthalpy at 298.15 K (Hartree): -288.538915
Free energy at 298.15 K (Hartree): -288.574909
Heat capacity at 298.15 K (cal/mol K): 23.45
Atomization energy at 0 K (kcal/mol): -1492.700838948
Atomization energy at 298.15 K (kcal/mol): -1503.242362639
Atomization enthalpy at 298.15 K (kcal/mol): -1512.13353766
Atomization free energy at 298.15 K (kcal/mol): -1386.648680403