Molecule SMILES: CC1OC(=N)C2(C)CC12
Rotational constants A, B, C (GHz): 2.65035, 1.56871, 1.14035
Dipole moment mu (Debye): 3.0893
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1135.5925
Zero-point vibrational energy (Hartree): 0.171346
Internal energy at 0 K (Hartree): -403.174051
Internal energy at 298.15 K (Hartree): -403.16539
Enthalpy at 298.15 K (Hartree): -403.164446
Free energy at 298.15 K (Hartree): -403.206911
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1942.268366836
Atomization energy at 298.15 K (kcal/mol): -1954.60895883
Atomization enthalpy at 298.15 K (kcal/mol): -1965.870862853
Atomization free energy at 298.15 K (kcal/mol): -1806.639826594