Molecule SMILES: CCC1C=C(C)C2NC12
Rotational constants A, B, C (GHz): 2.71703, 1.22621, 0.94541
Dipole moment mu (Debye): 1.4504
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1345.2546
Zero-point vibrational energy (Hartree): 0.194835
Internal energy at 0 K (Hartree): -367.205962
Internal energy at 298.15 K (Hartree): -367.196872
Enthalpy at 298.15 K (Hartree): -367.195928
Free energy at 298.15 K (Hartree): -367.239679
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -2098.6260393841
Atomization energy at 298.15 K (kcal/mol): -2112.4751630141
Atomization enthalpy at 298.15 K (kcal/mol): -2124.923059047
Atomization free energy at 298.15 K (kcal/mol): -1950.4203362551