Molecule SMILES: CC1(C)CCOC(=N)O1
Rotational constants A, B, C (GHz): 2.50072, 1.49027, 1.19107
Dipole moment mu (Debye): 4.7883
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1131.6644
Zero-point vibrational energy (Hartree): 0.17048
Internal energy at 0 K (Hartree): -440.314345
Internal energy at 298.15 K (Hartree): -440.305296
Enthalpy at 298.15 K (Hartree): -440.304352
Free energy at 298.15 K (Hartree): -440.348294
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1893.6282617191
Atomization energy at 298.15 K (kcal/mol): -1905.724752712
Atomization enthalpy at 298.15 K (kcal/mol): -1916.986656735
Atomization free energy at 298.15 K (kcal/mol): -1758.4270551061