Molecule SMILES: CC1=NC2CCC2CO1
Rotational constants A, B, C (GHz): 2.94465, 1.50014, 1.19887
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1108.1866
Zero-point vibrational energy (Hartree): 0.172769
Internal energy at 0 K (Hartree): -403.165002
Internal energy at 298.15 K (Hartree): -403.156927
Enthalpy at 298.15 K (Hartree): -403.155982
Free energy at 298.15 K (Hartree): -403.197642
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1936.5900378951
Atomization energy at 298.15 K (kcal/mol): -1949.2983501631
Atomization enthalpy at 298.15 K (kcal/mol): -1960.559626677
Atomization free energy at 298.15 K (kcal/mol): -1800.823445673