Molecule SMILES: CC1CC2C(C1)N2C=O
Rotational constants A, B, C (GHz): 2.64884, 1.35845, 1.18989
Dipole moment mu (Debye): 3.5957
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1145.1907
Zero-point vibrational energy (Hartree): 0.171964
Internal energy at 0 K (Hartree): -403.166079
Internal energy at 298.15 K (Hartree): -403.157669
Enthalpy at 298.15 K (Hartree): -403.156725
Free energy at 298.15 K (Hartree): -403.199098
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1937.2658650881
Atomization energy at 298.15 K (kcal/mol): -1949.7639618411
Atomization enthalpy at 298.15 K (kcal/mol): -1961.025865864
Atomization free energy at 298.15 K (kcal/mol): -1801.7370987771