Molecule SMILES: CC1N=COC2CCC12
Rotational constants A, B, C (GHz): 2.52605, 1.7645, 1.21887
Dipole moment mu (Debye): 2.1506
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1069.8437
Zero-point vibrational energy (Hartree): 0.172972
Internal energy at 0 K (Hartree): -403.156728
Internal energy at 298.15 K (Hartree): -403.148801
Enthalpy at 298.15 K (Hartree): -403.147857
Free energy at 298.15 K (Hartree): -403.189242
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1931.398028429
Atomization energy at 298.15 K (kcal/mol): -1944.199212029
Atomization enthalpy at 298.15 K (kcal/mol): -1955.461116052
Atomization free energy at 298.15 K (kcal/mol): -1795.552370073