Molecule SMILES: CC1C2CC2CNC1=O
Rotational constants A, B, C (GHz): 2.53734, 1.61562, 1.19592
Dipole moment mu (Debye): 3.6856
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1089.8836
Zero-point vibrational energy (Hartree): 0.173565
Internal energy at 0 K (Hartree): -403.181002
Internal energy at 298.15 K (Hartree): -403.172769
Enthalpy at 298.15 K (Hartree): -403.171825
Free energy at 298.15 K (Hartree): -403.213837
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1946.630181895
Atomization energy at 298.15 K (kcal/mol): -1959.2393477411
Atomization enthalpy at 298.15 K (kcal/mol): -1970.501251764
Atomization free energy at 298.15 K (kcal/mol): -1810.9859539281