Molecule SMILES: C1OC1C1COC=N1
Rotational constants A, B, C (GHz): 4.51349, 1.67747, 1.53322
Dipole moment mu (Debye): 1.7658
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 845.738
Zero-point vibrational energy (Hartree): 0.120404
Internal energy at 0 K (Hartree): -399.782477
Internal energy at 298.15 K (Hartree): -399.775666
Enthalpy at 298.15 K (Hartree): -399.774722
Free energy at 298.15 K (Hartree): -399.814322
Heat capacity at 298.15 K (cal/mol K): 24.456
Atomization energy at 0 K (kcal/mol): -1464.409595683
Atomization energy at 298.15 K (kcal/mol): -1473.4670605891
Atomization enthalpy at 298.15 K (kcal/mol): -1481.764612096
Atomization free energy at 298.15 K (kcal/mol): -1363.757152083