Molecule SMILES: OC1CC2C3NC3C2C1
Rotational constants A, B, C (GHz): 2.65662, 1.68149, 1.58217
Dipole moment mu (Debye): 3.7391
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 966.148
Zero-point vibrational energy (Hartree): 0.174434
Internal energy at 0 K (Hartree): -403.114927
Internal energy at 298.15 K (Hartree): -403.107907
Enthalpy at 298.15 K (Hartree): -403.106963
Free energy at 298.15 K (Hartree): -403.14605
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1905.1675247201
Atomization energy at 298.15 K (kcal/mol): -1918.5378589831
Atomization enthalpy at 298.15 K (kcal/mol): -1929.799763006
Atomization free energy at 298.15 K (kcal/mol): -1768.449001345