Molecule SMILES: CCC1(O)C2NC1C=C2
Rotational constants A, B, C (GHz): 3.15101, 1.4188, 1.27482
Dipole moment mu (Debye): 0.8527
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1083.4053
Zero-point vibrational energy (Hartree): 0.171122
Internal energy at 0 K (Hartree): -403.09622
Internal energy at 298.15 K (Hartree): -403.087769
Enthalpy at 298.15 K (Hartree): -403.086825
Free energy at 298.15 K (Hartree): -403.128941
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1893.4287138571
Atomization energy at 298.15 K (kcal/mol): -1905.901082741
Atomization enthalpy at 298.15 K (kcal/mol): -1917.162986764
Atomization free energy at 298.15 K (kcal/mol): -1757.712949864