Molecule SMILES: CCC1N=C(N)C2OC12
Rotational constants A, B, C (GHz): 2.7773, 1.32957, 1.00146
Dipole moment mu (Debye): 1.9553
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1226.5818
Zero-point vibrational energy (Hartree): 0.160149
Internal energy at 0 K (Hartree): -419.206862
Internal energy at 298.15 K (Hartree): -419.198341
Enthalpy at 298.15 K (Hartree): -419.197397
Free energy at 298.15 K (Hartree): -419.239957
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1814.253393291
Atomization energy at 298.15 K (kcal/mol): -1825.7926562921
Atomization enthalpy at 298.15 K (kcal/mol): -1836.46156431
Atomization free energy at 298.15 K (kcal/mol): -1685.149691631