Molecule SMILES: O=C1NCC11C2CN1C2
Rotational constants A, B, C (GHz): 3.17037, 1.6631, 1.25704
Dipole moment mu (Debye): 3.7449
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 990.4329
Zero-point vibrational energy (Hartree): 0.137836
Internal energy at 0 K (Hartree): -417.940385
Internal energy at 298.15 K (Hartree): -417.933155
Enthalpy at 298.15 K (Hartree): -417.932211
Free energy at 298.15 K (Hartree): -417.972063
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1647.379297412
Atomization energy at 298.15 K (kcal/mol): -1657.9515690441
Atomization enthalpy at 298.15 K (kcal/mol): -1667.434485052
Atomization free energy at 298.15 K (kcal/mol): -1530.757377271