Molecule SMILES: O=C1C=C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.71134, 1.68607, 1.39944
Dipole moment mu (Debye): 3.0513
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 908.318
Zero-point vibrational energy (Hartree): 0.126736
Internal energy at 0 K (Hartree): -400.694065
Internal energy at 298.15 K (Hartree): -400.687792
Enthalpy at 298.15 K (Hartree): -400.686848
Free energy at 298.15 K (Hartree): -400.724512
Heat capacity at 298.15 K (cal/mol K): 25.856
Atomization energy at 0 K (kcal/mol): -1641.7580717901
Atomization energy at 298.15 K (kcal/mol): -1652.0429443001
Atomization enthalpy at 298.15 K (kcal/mol): -1660.932864303
Atomization free energy at 298.15 K (kcal/mol): -1531.3572758751