Molecule SMILES: OC1CNC2C1OC2=N
Rotational constants A, B, C (GHz): 3.58314, 1.38052, 1.20092
Dipole moment mu (Debye): 0.9146
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1035.437
Zero-point vibrational energy (Hartree): 0.138712
Internal energy at 0 K (Hartree): -455.138173
Internal energy at 298.15 K (Hartree): -455.130801
Enthalpy at 298.15 K (Hartree): -455.129857
Free energy at 298.15 K (Hartree): -455.17003
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1634.817194741
Atomization energy at 298.15 K (kcal/mol): -1645.299732586
Atomization enthalpy at 298.15 K (kcal/mol): -1654.782648594
Atomization free energy at 298.15 K (kcal/mol): -1518.051575039