Molecule SMILES: C1NC1C1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.94715, 1.14968, 1.11245
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1188.4236
Zero-point vibrational energy (Hartree): 0.173716
Internal energy at 0 K (Hartree): -365.951692
Internal energy at 298.15 K (Hartree): -365.944309
Enthalpy at 298.15 K (Hartree): -365.943365
Free energy at 298.15 K (Hartree): -365.983841
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1939.411945868
Atomization energy at 298.15 K (kcal/mol): -1952.555121873
Atomization enthalpy at 298.15 K (kcal/mol): -1963.817025896
Atomization free energy at 298.15 K (kcal/mol): -1803.593270399