Molecule SMILES: O=C1NC2CCC2=C1
Rotational constants A, B, C (GHz): 5.55985, 1.6806, 1.38845
Dipole moment mu (Debye): 4.5043
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 865.3119
Zero-point vibrational energy (Hartree): 0.121382
Internal energy at 0 K (Hartree): -362.682019
Internal energy at 298.15 K (Hartree): -362.675779
Enthalpy at 298.15 K (Hartree): -362.674835
Free energy at 298.15 K (Hartree): -362.712227
Heat capacity at 298.15 K (cal/mol K): 24.753
Atomization energy at 0 K (kcal/mol): -1538.047149324
Atomization energy at 298.15 K (kcal/mol): -1547.463549378
Atomization enthalpy at 298.15 K (kcal/mol): -1555.761100885
Atomization free energy at 298.15 K (kcal/mol): -1436.623497163