Molecule SMILES: O=C1NC2COCCC12
Rotational constants A, B, C (GHz): 2.89674, 1.49695, 1.17503
Dipole moment mu (Debye): 2.5035
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1059.5737
Zero-point vibrational energy (Hartree): 0.15048
Internal energy at 0 K (Hartree): -439.108804
Internal energy at 298.15 K (Hartree): -439.101262
Enthalpy at 298.15 K (Hartree): -439.100317
Free energy at 298.15 K (Hartree): -439.141254
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1764.9920542641
Atomization energy at 298.15 K (kcal/mol): -1776.257095832
Atomization enthalpy at 298.15 K (kcal/mol): -1786.332380336
Atomization free energy at 298.15 K (kcal/mol): -1642.221173432