Molecule SMILES: C1NC1C1COCCO1
Rotational constants A, B, C (GHz): 3.67356, 1.09526, 0.9447
Dipole moment mu (Debye): 1.6089
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1281.4059
Zero-point vibrational energy (Hartree): 0.173096
Internal energy at 0 K (Hartree): -440.245705
Internal energy at 298.15 K (Hartree): -440.237579
Enthalpy at 298.15 K (Hartree): -440.236634
Free energy at 298.15 K (Hartree): -440.279037
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1850.556043959
Atomization energy at 298.15 K (kcal/mol): -1863.231725759
Atomization enthalpy at 298.15 K (kcal/mol): -1874.493002273
Atomization free energy at 298.15 K (kcal/mol): -1714.967664293