Molecule SMILES: N=C(NC=O)C1CN1
Rotational constants A, B, C (GHz): 5.7475, 1.16118, 1.01879
Dipole moment mu (Debye): 3.9653
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1106.8126
Zero-point vibrational energy (Hartree): 0.119557
Internal energy at 0 K (Hartree): -395.968076
Internal energy at 298.15 K (Hartree): -395.960084
Enthalpy at 298.15 K (Hartree): -395.95914
Free energy at 298.15 K (Hartree): -396.00185
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1419.999528735
Atomization energy at 298.15 K (kcal/mol): -1428.315278003
Atomization enthalpy at 298.15 K (kcal/mol): -1436.61282951
Atomization free energy at 298.15 K (kcal/mol): -1320.19735983