Molecule SMILES: O=C1CCNC1CC#N
Rotational constants A, B, C (GHz): 3.06579, 1.11254, 0.86925
Dipole moment mu (Debye): 4.6267
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1288.7382
Zero-point vibrational energy (Hartree): 0.136851
Internal energy at 0 K (Hartree): -418.04079
Internal energy at 298.15 K (Hartree): -418.032241
Enthalpy at 298.15 K (Hartree): -418.031296
Free energy at 298.15 K (Hartree): -418.075111
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1710.3843385571
Atomization energy at 298.15 K (kcal/mol): -1720.128925818
Atomization enthalpy at 298.15 K (kcal/mol): -1729.611214317
Atomization free energy at 298.15 K (kcal/mol): -1595.420924703