Molecule SMILES: CCC1CN=CO1
Rotational constants A, B, C (GHz): 6.13475, 1.92833, 1.61098
Dipole moment mu (Debye): 1.8394
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 790.875
Zero-point vibrational energy (Hartree): 0.138058
Internal energy at 0 K (Hartree): -325.799293
Internal energy at 298.15 K (Hartree): -325.792384
Enthalpy at 298.15 K (Hartree): -325.79144
Free energy at 298.15 K (Hartree): -325.83062
Heat capacity at 298.15 K (cal/mol K): 24.699
Atomization energy at 0 K (kcal/mol): -1515.143070824
Atomization energy at 298.15 K (kcal/mol): -1525.0275925921
Atomization enthalpy at 298.15 K (kcal/mol): -1533.918767613
Atomization free energy at 298.15 K (kcal/mol): -1410.1777578671