Molecule SMILES: N=C1CC=CCO1
Rotational constants A, B, C (GHz): 4.93725, 2.70448, 1.81524
Dipole moment mu (Debye): 3.1864
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 678.3845
Zero-point vibrational energy (Hartree): 0.114916
Internal energy at 0 K (Hartree): -324.592221
Internal energy at 298.15 K (Hartree): -324.585863
Enthalpy at 298.15 K (Hartree): -324.584919
Free energy at 298.15 K (Hartree): -324.62347
Heat capacity at 298.15 K (cal/mol K): 22.802
Atomization energy at 0 K (kcal/mol): -1385.54614709
Atomization energy at 298.15 K (kcal/mol): -1393.999320829
Atomization enthalpy at 298.15 K (kcal/mol): -1401.70450384
Atomization free energy at 298.15 K (kcal/mol): -1293.902850203