Molecule SMILES: OCC12CC1OC(=N)N2
Rotational constants A, B, C (GHz): 4.15135, 1.13777, 1.01641
Dipole moment mu (Debye): 3.587
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1169.9841
Zero-point vibrational energy (Hartree): 0.136667
Internal energy at 0 K (Hartree): -455.136555
Internal energy at 298.15 K (Hartree): -455.128395
Enthalpy at 298.15 K (Hartree): -455.127451
Free energy at 298.15 K (Hartree): -455.169393
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1633.8018851791
Atomization energy at 298.15 K (kcal/mol): -1643.7899459321
Atomization enthalpy at 298.15 K (kcal/mol): -1653.2728619401
Atomization free energy at 298.15 K (kcal/mol): -1517.6518518061