Molecule SMILES: CC1=NNC=C1C1CO1
Rotational constants A, B, C (GHz): 3.00935, 1.29038, 0.96353
Dipole moment mu (Debye): 1.1055
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1203.7033
Zero-point vibrational energy (Hartree): 0.136999
Internal energy at 0 K (Hartree): -418.010177
Internal energy at 298.15 K (Hartree): -418.001903
Enthalpy at 298.15 K (Hartree): -418.000959
Free energy at 298.15 K (Hartree): -418.04378
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1691.17440554
Atomization energy at 298.15 K (kcal/mol): -1701.0915577761
Atomization enthalpy at 298.15 K (kcal/mol): -1710.574473784
Atomization free energy at 298.15 K (kcal/mol): -1575.760440224