Molecule SMILES: O=CNC1CCC=C1
Rotational constants A, B, C (GHz): 5.40359, 1.17476, 1.08386
Dipole moment mu (Debye): 3.7352
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1105.4831
Zero-point vibrational energy (Hartree): 0.143786
Internal energy at 0 K (Hartree): -363.902526
Internal energy at 298.15 K (Hartree): -363.894877
Enthalpy at 298.15 K (Hartree): -363.893932
Free energy at 298.15 K (Hartree): -363.935518
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1676.074656473
Atomization energy at 298.15 K (kcal/mol): -1686.3840018341
Atomization enthalpy at 298.15 K (kcal/mol): -1695.866917842
Atomization free energy at 298.15 K (kcal/mol): -1563.027027596