Molecule SMILES: CC12C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.38287, 2.73904, 2.22685
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 712.2435
Zero-point vibrational energy (Hartree): 0.143866
Internal energy at 0 K (Hartree): -326.650233
Internal energy at 298.15 K (Hartree): -326.64418
Enthalpy at 298.15 K (Hartree): -326.643235
Free energy at 298.15 K (Hartree): -326.679917
Heat capacity at 298.15 K (cal/mol K): 25.089
Atomization energy at 0 K (kcal/mol): -1654.4343810991
Atomization energy at 298.15 K (kcal/mol): -1665.7458583331
Atomization enthalpy at 298.15 K (kcal/mol): -1675.228774341
Atomization free energy at 298.15 K (kcal/mol): -1539.566976122