Molecule SMILES: CCC12CC1N=COC2
Rotational constants A, B, C (GHz): 3.34609, 1.28266, 1.07521
Dipole moment mu (Debye): 2.2622
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1180.0491
Zero-point vibrational energy (Hartree): 0.172294
Internal energy at 0 K (Hartree): -403.152176
Internal energy at 298.15 K (Hartree): -403.143781
Enthalpy at 298.15 K (Hartree): -403.142837
Free energy at 298.15 K (Hartree): -403.185152
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1928.541607461
Atomization energy at 298.15 K (kcal/mol): -1941.0491168491
Atomization enthalpy at 298.15 K (kcal/mol): -1952.311020872
Atomization free energy at 298.15 K (kcal/mol): -1792.9858582631