Molecule SMILES: O=CNC1CCCC=C1
Rotational constants A, B, C (GHz): 3.80376, 0.94363, 0.83614
Dipole moment mu (Debye): 3.7653
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1411.6668
Zero-point vibrational energy (Hartree): 0.173041
Internal energy at 0 K (Hartree): -403.196515
Internal energy at 298.15 K (Hartree): -403.187896
Enthalpy at 298.15 K (Hartree): -403.186952
Free energy at 298.15 K (Hartree): -403.230835
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1956.364729012
Atomization energy at 298.15 K (kcal/mol): -1968.731676384
Atomization enthalpy at 298.15 K (kcal/mol): -1979.993580407
Atomization free energy at 298.15 K (kcal/mol): -1821.65235191