Molecule SMILES: O=C1NCC2CC=CC12
Rotational constants A, B, C (GHz): 3.01775, 1.60759, 1.18939
Dipole moment mu (Debye): 3.8027
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1038.9266
Zero-point vibrational energy (Hartree): 0.151476
Internal energy at 0 K (Hartree): -402.010758
Internal energy at 298.15 K (Hartree): -402.003535
Enthalpy at 298.15 K (Hartree): -402.00259
Free energy at 298.15 K (Hartree): -402.042673
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1840.143159613
Atomization energy at 298.15 K (kcal/mol): -1851.6090040611
Atomization enthalpy at 298.15 K (kcal/mol): -1861.684288565
Atomization free energy at 298.15 K (kcal/mol): -1717.292585138