Molecule SMILES: N=CN1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.9763, 1.57738, 1.11737
Dipole moment mu (Debye): 5.7041
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1056.2956
Zero-point vibrational energy (Hartree): 0.126148
Internal energy at 0 K (Hartree): -434.089523
Internal energy at 298.15 K (Hartree): -434.08181
Enthalpy at 298.15 K (Hartree): -434.080866
Free energy at 298.15 K (Hartree): -434.122066
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1592.36056331
Atomization energy at 298.15 K (kcal/mol): -1601.740567842
Atomization enthalpy at 298.15 K (kcal/mol): -1610.630487845
Atomization free energy at 298.15 K (kcal/mol): -1482.658812421