Molecule SMILES: CC1C2C1C1C3CN1C23
Rotational constants A, B, C (GHz): 5.08867, 1.2331, 1.21013
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1109.7498
Zero-point vibrational energy (Hartree): 0.173532
Internal energy at 0 K (Hartree): -365.929382
Internal energy at 298.15 K (Hartree): -365.922461
Enthalpy at 298.15 K (Hartree): -365.921517
Free energy at 298.15 K (Hartree): -365.960277
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1925.412220078
Atomization energy at 298.15 K (kcal/mol): -1938.8453052411
Atomization enthalpy at 298.15 K (kcal/mol): -1950.107209264
Atomization free energy at 298.15 K (kcal/mol): -1788.8066483231