Molecule SMILES: CNC1COCOC1=N
Rotational constants A, B, C (GHz): 2.24992, 1.56322, 1.21618
Dipole moment mu (Debye): 2.4545
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1109.3174
Zero-point vibrational energy (Hartree): 0.161148
Internal energy at 0 K (Hartree): -456.33526
Internal energy at 298.15 K (Hartree): -456.326548
Enthalpy at 298.15 K (Hartree): -456.325604
Free energy at 298.15 K (Hartree): -456.36903
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1758.1484411101
Atomization energy at 298.15 K (kcal/mol): -1769.567222383
Atomization enthalpy at 298.15 K (kcal/mol): -1780.236130401
Atomization free energy at 298.15 K (kcal/mol): -1629.212284353