Molecule SMILES: O=CCC1NC1C1CN1
Rotational constants A, B, C (GHz): 3.94281, 0.83978, 0.77634
Dipole moment mu (Debye): 4.0345
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1482.8655
Zero-point vibrational energy (Hartree): 0.159461
Internal energy at 0 K (Hartree): -419.157111
Internal energy at 298.15 K (Hartree): -419.148156
Enthalpy at 298.15 K (Hartree): -419.147211
Free energy at 298.15 K (Hartree): -419.192042
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1783.034193032
Atomization energy at 298.15 K (kcal/mol): -1794.301117127
Atomization enthalpy at 298.15 K (kcal/mol): -1804.969397636
Atomization free energy at 298.15 K (kcal/mol): -1655.0825978961