Molecule SMILES: CC1=NC2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.99321, 1.57285, 1.39456
Dipole moment mu (Debye): 1.7402
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1031.8928
Zero-point vibrational energy (Hartree): 0.174108
Internal energy at 0 K (Hartree): -403.192426
Internal energy at 298.15 K (Hartree): -403.184872
Enthalpy at 298.15 K (Hartree): -403.183928
Free energy at 298.15 K (Hartree): -403.224263
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1953.7988447111
Atomization energy at 298.15 K (kcal/mol): -1966.834089168
Atomization enthalpy at 298.15 K (kcal/mol): -1978.095993191
Atomization free energy at 298.15 K (kcal/mol): -1817.528362762