Molecule SMILES: CC1NCCOC1=O
Rotational constants A, B, C (GHz): 2.95749, 2.19614, 1.3528
Dipole moment mu (Debye): 4.4584
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 908.9233
Zero-point vibrational energy (Hartree): 0.143808
Internal energy at 0 K (Hartree): -401.031457
Internal energy at 298.15 K (Hartree): -401.023953
Enthalpy at 298.15 K (Hartree): -401.023009
Free energy at 298.15 K (Hartree): -401.063394
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1620.304166589
Atomization energy at 298.15 K (kcal/mol): -1630.703873246
Atomization enthalpy at 298.15 K (kcal/mol): -1640.187416763
Atomization free energy at 298.15 K (kcal/mol): -1506.338492045