Molecule SMILES: CC12NC1CCCC=C2
Rotational constants A, B, C (GHz): 2.4486, 1.59369, 1.23507
Dipole moment mu (Debye): 1.5805
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1126.8543
Zero-point vibrational energy (Hartree): 0.196585
Internal energy at 0 K (Hartree): -367.204248
Internal energy at 298.15 K (Hartree): -367.195916
Enthalpy at 298.15 K (Hartree): -367.194972
Free energy at 298.15 K (Hartree): -367.236472
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -2097.550488958
Atomization energy at 298.15 K (kcal/mol): -2111.8752644101
Atomization enthalpy at 298.15 K (kcal/mol): -2124.323160443
Atomization free energy at 298.15 K (kcal/mol): -1948.407914892