Molecule SMILES: CCC1C2NC(=O)C12C
Rotational constants A, B, C (GHz): 2.40897, 1.28161, 1.0919
Dipole moment mu (Debye): 3.6043
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1240.5513
Zero-point vibrational energy (Hartree): 0.170159
Internal energy at 0 K (Hartree): -403.154307
Internal energy at 298.15 K (Hartree): -403.144983
Enthalpy at 298.15 K (Hartree): -403.144039
Free energy at 298.15 K (Hartree): -403.18851
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -1929.8788291401
Atomization energy at 298.15 K (kcal/mol): -1941.8033826671
Atomization enthalpy at 298.15 K (kcal/mol): -1953.06528669
Atomization free energy at 298.15 K (kcal/mol): -1795.093033485