Molecule SMILES: O=CNCC1CCC=C1
Rotational constants A, B, C (GHz): 4.21013, 0.82538, 0.76031
Dipole moment mu (Debye): 3.4958
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1526.8107
Zero-point vibrational energy (Hartree): 0.17222
Internal energy at 0 K (Hartree): -403.188693
Internal energy at 298.15 K (Hartree): -403.179639
Enthalpy at 298.15 K (Hartree): -403.178695
Free energy at 298.15 K (Hartree): -403.2244
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1951.456353614
Atomization energy at 298.15 K (kcal/mol): -1963.5503345711
Atomization enthalpy at 298.15 K (kcal/mol): -1974.812238594
Atomization free energy at 298.15 K (kcal/mol): -1817.614331495