Molecule SMILES: CC1CC2OC(=N)CC12
Rotational constants A, B, C (GHz): 2.69238, 1.47395, 1.27198
Dipole moment mu (Debye): 3.209
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1090.0422
Zero-point vibrational energy (Hartree): 0.172724
Internal energy at 0 K (Hartree): -403.16821
Internal energy at 298.15 K (Hartree): -403.16016
Enthalpy at 298.15 K (Hartree): -403.159216
Free energy at 298.15 K (Hartree): -403.201439
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1938.6030867671
Atomization energy at 298.15 K (kcal/mol): -1951.3270867601
Atomization enthalpy at 298.15 K (kcal/mol): -1962.588990783
Atomization free energy at 298.15 K (kcal/mol): -1803.206097346