Molecule SMILES: OC1CC1N1C=NC=N1
Rotational constants A, B, C (GHz): 3.81282, 1.28524, 1.0642
Dipole moment mu (Debye): 4.3649
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1104.1641
Zero-point vibrational energy (Hartree): 0.126218
Internal energy at 0 K (Hartree): -434.060361
Internal energy at 298.15 K (Hartree): -434.052661
Enthalpy at 298.15 K (Hartree): -434.051717
Free energy at 298.15 K (Hartree): -434.093418
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1574.061145852
Atomization energy at 298.15 K (kcal/mol): -1583.4493080011
Atomization enthalpy at 298.15 K (kcal/mol): -1592.339228004
Atomization free energy at 298.15 K (kcal/mol): -1464.681934589