Molecule SMILES: CC12NC1C1(O)CC2C1
Rotational constants A, B, C (GHz): 3.04128, 1.52409, 1.37398
Dipole moment mu (Debye): 1.5769
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1029.4438
Zero-point vibrational energy (Hartree): 0.172162
Internal energy at 0 K (Hartree): -403.100389
Internal energy at 298.15 K (Hartree): -403.092651
Enthalpy at 298.15 K (Hartree): -403.091707
Free energy at 298.15 K (Hartree): -403.131845
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1896.044798878
Atomization energy at 298.15 K (kcal/mol): -1908.964581679
Atomization enthalpy at 298.15 K (kcal/mol): -1920.226485702
Atomization free energy at 298.15 K (kcal/mol): -1759.535236