Molecule SMILES: O=CC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.40147, 1.67976, 1.31848
Dipole moment mu (Debye): 3.532
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 903.1986
Zero-point vibrational energy (Hartree): 0.120161
Internal energy at 0 K (Hartree): -362.657017
Internal energy at 298.15 K (Hartree): -362.650407
Enthalpy at 298.15 K (Hartree): -362.649463
Free energy at 298.15 K (Hartree): -362.687898
Heat capacity at 298.15 K (cal/mol K): 25.141
Atomization energy at 0 K (kcal/mol): -1522.3581693061
Atomization energy at 298.15 K (kcal/mol): -1531.54239103
Atomization enthalpy at 298.15 K (kcal/mol): -1539.839942537
Atomization free energy at 298.15 K (kcal/mol): -1421.3568307021