Molecule SMILES: CC1COC(=N)C2NC12
Rotational constants A, B, C (GHz): 2.78424, 1.57553, 1.1981
Dipole moment mu (Debye): 3.4598
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1076.2427
Zero-point vibrational energy (Hartree): 0.161613
Internal energy at 0 K (Hartree): -419.197822
Internal energy at 298.15 K (Hartree): -419.189808
Enthalpy at 298.15 K (Hartree): -419.188864
Free energy at 298.15 K (Hartree): -419.23048
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1808.580711931
Atomization energy at 298.15 K (kcal/mol): -1820.438121995
Atomization enthalpy at 298.15 K (kcal/mol): -1831.107030013
Atomization free energy at 298.15 K (kcal/mol): -1679.202788838