Molecule SMILES: O=C1NC2CNC12C#C
Rotational constants A, B, C (GHz): 2.22412, 1.80198, 1.26116
Dipole moment mu (Debye): 4.3911
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1009.4495
Zero-point vibrational energy (Hartree): 0.11254
Internal energy at 0 K (Hartree): -416.755148
Internal energy at 298.15 K (Hartree): -416.747279
Enthalpy at 298.15 K (Hartree): -416.746335
Free energy at 298.15 K (Hartree): -416.787459
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1531.484032693
Atomization energy at 298.15 K (kcal/mol): -1539.878220586
Atomization enthalpy at 298.15 K (kcal/mol): -1548.175144584
Atomization free energy at 298.15 K (kcal/mol): -1428.6302875211