Molecule SMILES: CC1CC2CC1N2C=O
Rotational constants A, B, C (GHz): 2.29663, 1.67318, 1.30457
Dipole moment mu (Debye): 3.972
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1067.4207
Zero-point vibrational energy (Hartree): 0.172645
Internal energy at 0 K (Hartree): -403.156831
Internal energy at 298.15 K (Hartree): -403.148842
Enthalpy at 298.15 K (Hartree): -403.147898
Free energy at 298.15 K (Hartree): -403.18934
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1931.4626618561
Atomization energy at 298.15 K (kcal/mol): -1944.2249398981
Atomization enthalpy at 298.15 K (kcal/mol): -1955.486843921
Atomization free energy at 298.15 K (kcal/mol): -1795.6138659551