Molecule SMILES: CC1(C)OC(=N)C1N
Rotational constants A, B, C (GHz): 2.82695, 1.86805, 1.49543
Dipole moment mu (Debye): 1.8086
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 935.032
Zero-point vibrational energy (Hartree): 0.153011
Internal energy at 0 K (Hartree): -381.127943
Internal energy at 298.15 K (Hartree): -381.119173
Enthalpy at 298.15 K (Hartree): -381.118229
Free energy at 298.15 K (Hartree): -381.16077
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1668.5790614681
Atomization energy at 298.15 K (kcal/mol): -1679.072894475
Atomization enthalpy at 298.15 K (kcal/mol): -1689.149433997
Atomization free energy at 298.15 K (kcal/mol): -1548.434305801