Molecule SMILES: CC1CC(C)N1C(N)=O
Rotational constants A, B, C (GHz): 1.94881, 1.61408, 0.99326
Dipole moment mu (Debye): 3.5587
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1258.443
Zero-point vibrational energy (Hartree): 0.182233
Internal energy at 0 K (Hartree): -420.449469
Internal energy at 298.15 K (Hartree): -420.4396
Enthalpy at 298.15 K (Hartree): -420.438656
Free energy at 298.15 K (Hartree): -420.484305
Heat capacity at 298.15 K (cal/mol K): 36.654
Atomization energy at 0 K (kcal/mol): -1966.1488493401
Atomization energy at 298.15 K (kcal/mol): -1978.6193356971
Atomization enthalpy at 298.15 K (kcal/mol): -1990.474235725
Atomization free energy at 298.15 K (kcal/mol): -1824.7666790771