Molecule SMILES: CC1C2C3N1CC23O
Rotational constants A, B, C (GHz): 4.90677, 1.73664, 1.53736
Dipole moment mu (Debye): 0.9614
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 862.5357
Zero-point vibrational energy (Hartree): 0.142391
Internal energy at 0 K (Hartree): -363.780518
Internal energy at 298.15 K (Hartree): -363.773588
Enthalpy at 298.15 K (Hartree): -363.772644
Free energy at 298.15 K (Hartree): -363.811044
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1599.513538401
Atomization energy at 298.15 K (kcal/mol): -1610.2740627331
Atomization enthalpy at 298.15 K (kcal/mol): -1619.75760625
Atomization free energy at 298.15 K (kcal/mol): -1484.91847233