Molecule SMILES: C1NC1C1CCN=CO1
Rotational constants A, B, C (GHz): 4.06986, 1.06788, 0.89478
Dipole moment mu (Debye): 3.169
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1297.1848
Zero-point vibrational energy (Hartree): 0.161831
Internal energy at 0 K (Hartree): -419.191818
Internal energy at 298.15 K (Hartree): -419.183829
Enthalpy at 298.15 K (Hartree): -419.182885
Free energy at 298.15 K (Hartree): -419.224897
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1804.8131478951
Atomization energy at 298.15 K (kcal/mol): -1816.6862456841
Atomization enthalpy at 298.15 K (kcal/mol): -1827.355153702
Atomization free energy at 298.15 K (kcal/mol): -1675.699406091