Molecule SMILES: CC1(C)CNCC(=N)O1
Rotational constants A, B, C (GHz): 2.37761, 1.49431, 1.17819
Dipole moment mu (Debye): 3.172
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1154.804
Zero-point vibrational energy (Hartree): 0.183184
Internal energy at 0 K (Hartree): -420.424754
Internal energy at 298.15 K (Hartree): -420.415644
Enthalpy at 298.15 K (Hartree): -420.4147
Free energy at 298.15 K (Hartree): -420.458283
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -1950.6399644051
Atomization energy at 298.15 K (kcal/mol): -1963.5867300931
Atomization enthalpy at 298.15 K (kcal/mol): -1975.441630121
Atomization free energy at 298.15 K (kcal/mol): -1808.4376398791