Molecule SMILES: CC1(COC(=N1)N)C
Rotational constants A, B, C (GHz): 3.76411, 1.57889, 1.47655
Dipole moment mu (Debye): 1.4112
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 949.9868
Zero-point vibrational energy (Hartree): 0.154155
Internal energy at 0 K (Hartree): -381.158464
Internal energy at 298.15 K (Hartree): -381.150152
Enthalpy at 298.15 K (Hartree): -381.149207
Free energy at 298.15 K (Hartree): -381.191084
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1687.731263657
Atomization energy at 298.15 K (kcal/mol): -1698.512495786
Atomization enthalpy at 298.15 K (kcal/mol): -1708.588407799
Atomization free energy at 298.15 K (kcal/mol): -1567.456613627