Molecule SMILES: CCC1(C)C=CC2NC12
Rotational constants A, B, C (GHz): 2.73088, 1.30422, 1.25395
Dipole moment mu (Debye): 1.4271
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1172.7153
Zero-point vibrational energy (Hartree): 0.194705
Internal energy at 0 K (Hartree): -367.199141
Internal energy at 298.15 K (Hartree): -367.190239
Enthalpy at 298.15 K (Hartree): -367.189295
Free energy at 298.15 K (Hartree): -367.232317
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -2094.3458004951
Atomization energy at 298.15 K (kcal/mol): -2108.3128958171
Atomization enthalpy at 298.15 K (kcal/mol): -2120.76079185
Atomization free energy at 298.15 K (kcal/mol): -1945.8006149971