Molecule SMILES: CC12C3C1C1CC3N21
Rotational constants A, B, C (GHz): 4.98471, 2.05346, 2.02134
Dipole moment mu (Debye): 1.6534
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 753.6827
Zero-point vibrational energy (Hartree): 0.143918
Internal energy at 0 K (Hartree): -326.643194
Internal energy at 298.15 K (Hartree): -326.637105
Enthalpy at 298.15 K (Hartree): -326.636161
Free energy at 298.15 K (Hartree): -326.672948
Heat capacity at 298.15 K (cal/mol K): 25.074
Atomization energy at 0 K (kcal/mol): -1650.017345248
Atomization energy at 298.15 K (kcal/mol): -1661.3062321581
Atomization enthalpy at 298.15 K (kcal/mol): -1670.789775675
Atomization free energy at 298.15 K (kcal/mol): -1535.1938659011