Molecule SMILES: CC1NC1C1CNC1=O
Rotational constants A, B, C (GHz): 2.73166, 1.36883, 1.05625
Dipole moment mu (Debye): 4.168
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1178.3907
Zero-point vibrational energy (Hartree): 0.159996
Internal energy at 0 K (Hartree): -419.202031
Internal energy at 298.15 K (Hartree): -419.1932
Enthalpy at 298.15 K (Hartree): -419.192256
Free energy at 298.15 K (Hartree): -419.235933
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1811.221897312
Atomization energy at 298.15 K (kcal/mol): -1822.566632523
Atomization enthalpy at 298.15 K (kcal/mol): -1833.235540541
Atomization free energy at 298.15 K (kcal/mol): -1682.624595415