Molecule SMILES: CC12COC(=N)C1N2
Rotational constants A, B, C (GHz): 4.27345, 1.77589, 1.50999
Dipole moment mu (Debye): 3.107
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 865.1676
Zero-point vibrational energy (Hartree): 0.132223
Internal energy at 0 K (Hartree): -379.92042
Internal energy at 298.15 K (Hartree): -379.913396
Enthalpy at 298.15 K (Hartree): -379.912452
Free energy at 298.15 K (Hartree): -379.951433
Heat capacity at 298.15 K (cal/mol K): 26.89
Atomization energy at 0 K (kcal/mol): -1538.699131175
Atomization energy at 298.15 K (kcal/mol): -1548.511489408
Atomization enthalpy at 298.15 K (kcal/mol): -1557.40203692
Atomization free energy at 298.15 K (kcal/mol): -1430.787035954