Molecule SMILES: CC1CN1CC(N)=O
Rotational constants A, B, C (GHz): 4.55101, 1.13969, 1.00838
Dipole moment mu (Debye): 3.7315
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1183.6485
Zero-point vibrational energy (Hartree): 0.153142
Internal energy at 0 K (Hartree): -381.12773
Internal energy at 298.15 K (Hartree): -381.118877
Enthalpy at 298.15 K (Hartree): -381.117933
Free energy at 298.15 K (Hartree): -381.161754
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1668.445402051
Atomization energy at 298.15 K (kcal/mol): -1678.887151811
Atomization enthalpy at 298.15 K (kcal/mol): -1688.963691333
Atomization free energy at 298.15 K (kcal/mol): -1549.051774657