Molecule SMILES: CC1C2CNC(=O)C12C
Rotational constants A, B, C (GHz): 1.98411, 1.76333, 1.44619
Dipole moment mu (Debye): 3.6256
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1060.3658
Zero-point vibrational energy (Hartree): 0.171715
Internal energy at 0 K (Hartree): -403.19453
Internal energy at 298.15 K (Hartree): -403.185596
Enthalpy at 298.15 K (Hartree): -403.184652
Free energy at 298.15 K (Hartree): -403.227714
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1955.119123647
Atomization energy at 298.15 K (kcal/mol): -1967.288405684
Atomization enthalpy at 298.15 K (kcal/mol): -1978.5503097071
Atomization free energy at 298.15 K (kcal/mol): -1819.693896321