Molecule SMILES: OCC(=N)N1CC1C#C
Rotational constants A, B, C (GHz): 2.94034, 1.10448, 0.91272
Dipole moment mu (Debye): 4.0555
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1283.9354
Zero-point vibrational energy (Hartree): 0.134007
Internal energy at 0 K (Hartree): -417.939468
Internal energy at 298.15 K (Hartree): -417.930245
Enthalpy at 298.15 K (Hartree): -417.929301
Free energy at 298.15 K (Hartree): -417.973976
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1646.803871659
Atomization energy at 298.15 K (kcal/mol): -1656.125517854
Atomization enthalpy at 298.15 K (kcal/mol): -1665.608433862
Atomization free energy at 298.15 K (kcal/mol): -1531.957801988