Molecule SMILES: CC12CCC1N=COC2
Rotational constants A, B, C (GHz): 2.43875, 1.77271, 1.38361
Dipole moment mu (Debye): 2.0009
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1021.179
Zero-point vibrational energy (Hartree): 0.173171
Internal energy at 0 K (Hartree): -403.156846
Internal energy at 298.15 K (Hartree): -403.149032
Enthalpy at 298.15 K (Hartree): -403.148088
Free energy at 298.15 K (Hartree): -403.188727
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1931.472074491
Atomization energy at 298.15 K (kcal/mol): -1944.344166608
Atomization enthalpy at 298.15 K (kcal/mol): -1955.606070631
Atomization free energy at 298.15 K (kcal/mol): -1795.229202938