Molecule SMILES: CCC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.09796, 1.94469, 1.40412
Dipole moment mu (Debye): 3.4648
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 921.6981
Zero-point vibrational energy (Hartree): 0.142392
Internal energy at 0 K (Hartree): -363.863053
Internal energy at 298.15 K (Hartree): -363.855357
Enthalpy at 298.15 K (Hartree): -363.854413
Free energy at 298.15 K (Hartree): -363.895187
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1651.304993716
Atomization energy at 298.15 K (kcal/mol): -1661.5848461541
Atomization enthalpy at 298.15 K (kcal/mol): -1671.068389671
Atomization free energy at 298.15 K (kcal/mol): -1537.7189621171