Molecule SMILES: N=C1OC2C3CC1C2N3
Rotational constants A, B, C (GHz): 3.83067, 1.61863, 1.4955
Dipole moment mu (Debye): 2.8993
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 907.7478
Zero-point vibrational energy (Hartree): 0.1408
Internal energy at 0 K (Hartree): -417.994478
Internal energy at 298.15 K (Hartree): -417.988448
Enthalpy at 298.15 K (Hartree): -417.987503
Free energy at 298.15 K (Hartree): -418.024699
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1681.3231417491
Atomization energy at 298.15 K (kcal/mol): -1692.648424181
Atomization enthalpy at 298.15 K (kcal/mol): -1702.13071268
Atomization free energy at 298.15 K (kcal/mol): -1563.786940995