Molecule SMILES: CCC1C=CC2NC12C
Rotational constants A, B, C (GHz): 2.48874, 1.40032, 1.08146
Dipole moment mu (Debye): 1.5362
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1235.4956
Zero-point vibrational energy (Hartree): 0.194585
Internal energy at 0 K (Hartree): -367.204931
Internal energy at 298.15 K (Hartree): -367.195885
Enthalpy at 298.15 K (Hartree): -367.194941
Free energy at 298.15 K (Hartree): -367.238449
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -2097.979077605
Atomization energy at 298.15 K (kcal/mol): -2111.8558116311
Atomization enthalpy at 298.15 K (kcal/mol): -2124.303707664
Atomization free energy at 298.15 K (kcal/mol): -1949.6485001851