Molecule SMILES: CCC1C(C)N1C(N)=O
Rotational constants A, B, C (GHz): 2.07948, 1.47111, 1.0198
Dipole moment mu (Debye): 3.2315
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1260.7911
Zero-point vibrational energy (Hartree): 0.18186
Internal energy at 0 K (Hartree): -420.431777
Internal energy at 298.15 K (Hartree): -420.421695
Enthalpy at 298.15 K (Hartree): -420.420751
Free energy at 298.15 K (Hartree): -420.46659
Heat capacity at 298.15 K (cal/mol K): 37.303
Atomization energy at 0 K (kcal/mol): -1955.0469601121
Atomization energy at 298.15 K (kcal/mol): -1967.3837870521
Atomization enthalpy at 298.15 K (kcal/mol): -1979.23868708
Atomization free energy at 298.15 K (kcal/mol): -1813.6503571421