Molecule SMILES: CN=C1C(=O)NCCO1
Rotational constants A, B, C (GHz): 2.52122, 1.53819, 0.99321
Dipole moment mu (Debye): 5.4671
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1173.6826
Zero-point vibrational energy (Hartree): 0.136778
Internal energy at 0 K (Hartree): -455.178252
Internal energy at 298.15 K (Hartree): -455.169583
Enthalpy at 298.15 K (Hartree): -455.168639
Free energy at 298.15 K (Hartree): -455.212449
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1659.967127952
Atomization energy at 298.15 K (kcal/mol): -1669.635786624
Atomization enthalpy at 298.15 K (kcal/mol): -1679.118702632
Atomization free energy at 298.15 K (kcal/mol): -1544.66987931