Molecule SMILES: CC1=NC2CC2CCO1
Rotational constants A, B, C (GHz): 2.67822, 1.53878, 1.08426
Dipole moment mu (Debye): 1.8351
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1158.626
Zero-point vibrational energy (Hartree): 0.172181
Internal energy at 0 K (Hartree): -403.150163
Internal energy at 298.15 K (Hartree): -403.141806
Enthalpy at 298.15 K (Hartree): -403.140862
Free energy at 298.15 K (Hartree): -403.183198
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1927.2784318441
Atomization energy at 298.15 K (kcal/mol): -1939.809786574
Atomization enthalpy at 298.15 K (kcal/mol): -1951.071690597
Atomization free energy at 298.15 K (kcal/mol): -1791.759705677