Molecule SMILES: CCC1CN1C(=N)C=O
Rotational constants A, B, C (GHz): 3.05145, 1.04898, 0.84204
Dipole moment mu (Debye): 3.267
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1385.4656
Zero-point vibrational energy (Hartree): 0.157938
Internal energy at 0 K (Hartree): -419.192115
Internal energy at 298.15 K (Hartree): -419.182668
Enthalpy at 298.15 K (Hartree): -419.181724
Free energy at 298.15 K (Hartree): -419.226812
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1804.999518068
Atomization energy at 298.15 K (kcal/mol): -1815.957707735
Atomization enthalpy at 298.15 K (kcal/mol): -1826.626615753
Atomization free energy at 298.15 K (kcal/mol): -1676.901085826