Molecule SMILES: CC1OC(=N)C1C1CC1
Rotational constants A, B, C (GHz): 2.31044, 1.39517, 0.95223
Dipole moment mu (Debye): 2.7506
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1270.676
Zero-point vibrational energy (Hartree): 0.170803
Internal energy at 0 K (Hartree): -403.141084
Internal energy at 298.15 K (Hartree): -403.132137
Enthalpy at 298.15 K (Hartree): -403.131192
Free energy at 298.15 K (Hartree): -403.175345
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1921.581277633
Atomization energy at 298.15 K (kcal/mol): -1933.742402053
Atomization enthalpy at 298.15 K (kcal/mol): -1945.003678567
Atomization free energy at 298.15 K (kcal/mol): -1786.8318775