Molecule SMILES: NC(C#N)C1NCC1O
Rotational constants A, B, C (GHz): 2.52139, 1.27208, 0.95905
Dipole moment mu (Debye): 4.0555
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1234.0365
Zero-point vibrational energy (Hartree): 0.148564
Internal energy at 0 K (Hartree): -435.23663
Internal energy at 298.15 K (Hartree): -435.227429
Enthalpy at 298.15 K (Hartree): -435.226484
Free energy at 298.15 K (Hartree): -435.270962
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1684.328909859
Atomization energy at 298.15 K (kcal/mol): -1694.552286487
Atomization enthalpy at 298.15 K (kcal/mol): -1704.627570991
Atomization free energy at 298.15 K (kcal/mol): -1562.378810799