Molecule SMILES: ON=C1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.56218, 1.41259, 1.34364
Dipole moment mu (Debye): 1.4428
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 994.349
Zero-point vibrational energy (Hartree): 0.138981
Internal energy at 0 K (Hartree): -417.955818
Internal energy at 298.15 K (Hartree): -417.949081
Enthalpy at 298.15 K (Hartree): -417.948137
Free energy at 298.15 K (Hartree): -417.986833
Heat capacity at 298.15 K (cal/mol K): 27.608
Atomization energy at 0 K (kcal/mol): -1657.0636438091
Atomization energy at 298.15 K (kcal/mol): -1667.945277378
Atomization enthalpy at 298.15 K (kcal/mol): -1677.4281933859
Atomization free energy at 298.15 K (kcal/mol): -1540.025685201