Molecule SMILES: CC1CN(C1C)C(N)=O
Rotational constants A, B, C (GHz): 2.95602, 1.17483, 0.92341
Dipole moment mu (Debye): 3.8185
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1320.7183
Zero-point vibrational energy (Hartree): 0.182279
Internal energy at 0 K (Hartree): -420.443547
Internal energy at 298.15 K (Hartree): -420.433523
Enthalpy at 298.15 K (Hartree): -420.432579
Free energy at 298.15 K (Hartree): -420.478945
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -1962.4327410421
Atomization energy at 298.15 K (kcal/mol): -1974.805963504
Atomization enthalpy at 298.15 K (kcal/mol): -1986.660863532
Atomization free energy at 298.15 K (kcal/mol): -1821.4032308371