Molecule SMILES: CCC12CN1C(=N)C2O
Rotational constants A, B, C (GHz): 2.88252, 1.27797, 1.04961
Dipole moment mu (Debye): 4.6039
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1204.6428
Zero-point vibrational energy (Hartree): 0.158295
Internal energy at 0 K (Hartree): -419.164223
Internal energy at 298.15 K (Hartree): -419.155036
Enthalpy at 298.15 K (Hartree): -419.154092
Free energy at 298.15 K (Hartree): -419.198336
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1787.49703704
Atomization energy at 298.15 K (kcal/mol): -1798.618379047
Atomization enthalpy at 298.15 K (kcal/mol): -1809.287287065
Atomization free energy at 298.15 K (kcal/mol): -1659.032139542