Molecule SMILES: O=C1NCC11CC=CC1
Rotational constants A, B, C (GHz): 3.14476, 1.31603, 1.22415
Dipole moment mu (Debye): 3.3975
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1085.1387
Zero-point vibrational energy (Hartree): 0.149204
Internal energy at 0 K (Hartree): -401.983237
Internal energy at 298.15 K (Hartree): -401.975303
Enthalpy at 298.15 K (Hartree): -401.974359
Free energy at 298.15 K (Hartree): -402.016256
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1822.873484424
Atomization energy at 298.15 K (kcal/mol): -1833.8931699731
Atomization enthalpy at 298.15 K (kcal/mol): -1843.969081986
Atomization free energy at 298.15 K (kcal/mol): -1700.715679885