Molecule SMILES: CC1C2N3C1CC23CO
Rotational constants A, B, C (GHz): 4.45429, 1.10658, 1.03085
Dipole moment mu (Debye): 2.1634
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1227.4121
Zero-point vibrational energy (Hartree): 0.171693
Internal energy at 0 K (Hartree): -403.091939
Internal energy at 298.15 K (Hartree): -403.083652
Enthalpy at 298.15 K (Hartree): -403.082708
Free energy at 298.15 K (Hartree): -403.124688
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1890.7423478281
Atomization energy at 298.15 K (kcal/mol): -1903.317628188
Atomization enthalpy at 298.15 K (kcal/mol): -1914.579532211
Atomization free energy at 298.15 K (kcal/mol): -1755.044154087