Molecule SMILES: CCC12NC1CC(C)=C2
Rotational constants A, B, C (GHz): 3.13924, 1.1407, 0.94233
Dipole moment mu (Debye): 1.4291
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1358.1248
Zero-point vibrational energy (Hartree): 0.194244
Internal energy at 0 K (Hartree): -367.212145
Internal energy at 298.15 K (Hartree): -367.202961
Enthalpy at 298.15 K (Hartree): -367.202016
Free energy at 298.15 K (Hartree): -367.245805
Heat capacity at 298.15 K (cal/mol K): 35.442
Atomization energy at 0 K (kcal/mol): -2102.505927531
Atomization energy at 298.15 K (kcal/mol): -2116.2960653151
Atomization enthalpy at 298.15 K (kcal/mol): -2128.743333839
Atomization free energy at 298.15 K (kcal/mol): -1954.264456389