Molecule SMILES: CC1OC(=N)CC2CC12
Rotational constants A, B, C (GHz): 2.33551, 1.71521, 1.16357
Dipole moment mu (Debye): 3.3527
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1113.0637
Zero-point vibrational energy (Hartree): 0.172472
Internal energy at 0 K (Hartree): -403.16477
Internal energy at 298.15 K (Hartree): -403.156583
Enthalpy at 298.15 K (Hartree): -403.155639
Free energy at 298.15 K (Hartree): -403.197437
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1936.444455807
Atomization energy at 298.15 K (kcal/mol): -1949.082487067
Atomization enthalpy at 298.15 K (kcal/mol): -1960.34439109
Atomization free energy at 298.15 K (kcal/mol): -1800.694806328