Molecule SMILES: N=C1NCCOCC1=O
Rotational constants A, B, C (GHz): 2.3646, 1.73096, 1.11457
Dipole moment mu (Debye): 3.6828
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1071.2044
Zero-point vibrational energy (Hartree): 0.137839
Internal energy at 0 K (Hartree): -455.147946
Internal energy at 298.15 K (Hartree): -455.139747
Enthalpy at 298.15 K (Hartree): -455.138803
Free energy at 298.15 K (Hartree): -455.181412
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1640.949840198
Atomization energy at 298.15 K (kcal/mol): -1650.9134281
Atomization enthalpy at 298.15 K (kcal/mol): -1660.396344108
Atomization free energy at 298.15 K (kcal/mol): -1525.193882477