Molecule SMILES: O=CNCC1CC1C#N
Rotational constants A, B, C (GHz): 3.80826, 0.82088, 0.77258
Dipole moment mu (Debye): 3.7428
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1466.0837
Zero-point vibrational energy (Hartree): 0.136133
Internal energy at 0 K (Hartree): -418.034614
Internal energy at 298.15 K (Hartree): -418.025439
Enthalpy at 298.15 K (Hartree): -418.024494
Free energy at 298.15 K (Hartree): -418.070066
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1706.508842973
Atomization energy at 298.15 K (kcal/mol): -1715.8606096
Atomization enthalpy at 298.15 K (kcal/mol): -1725.342898099
Atomization free energy at 298.15 K (kcal/mol): -1592.255141798