Molecule SMILES: CC1CC2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.12938, 1.6443, 1.51318
Dipole moment mu (Debye): 1.584
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1017.8351
Zero-point vibrational energy (Hartree): 0.146805
Internal energy at 0 K (Hartree): -439.071856
Internal energy at 298.15 K (Hartree): -439.063265
Enthalpy at 298.15 K (Hartree): -439.062321
Free energy at 298.15 K (Hartree): -439.104965
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1741.8068517321
Atomization energy at 298.15 K (kcal/mol): -1752.413636359
Atomization enthalpy at 298.15 K (kcal/mol): -1762.489548372
Atomization free energy at 298.15 K (kcal/mol): -1619.449499331