Molecule SMILES: O=C1NC23CC12CC=C3
Rotational constants A, B, C (GHz): 3.22002, 1.63884, 1.46287
Dipole moment mu (Debye): 3.6201
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 927.3667
Zero-point vibrational energy (Hartree): 0.126377
Internal energy at 0 K (Hartree): -400.73645
Internal energy at 298.15 K (Hartree): -400.729737
Enthalpy at 298.15 K (Hartree): -400.728793
Free energy at 298.15 K (Hartree): -400.767284
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1668.355040755
Atomization energy at 298.15 K (kcal/mol): -1678.363809305
Atomization enthalpy at 298.15 K (kcal/mol): -1687.253729308
Atomization free energy at 298.15 K (kcal/mol): -1558.1970908231