Molecule SMILES: CCC1C2NC2C1C=O
Rotational constants A, B, C (GHz): 2.11375, 1.41241, 0.98257
Dipole moment mu (Debye): 3.9526
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1262.0916
Zero-point vibrational energy (Hartree): 0.170262
Internal energy at 0 K (Hartree): -403.111602
Internal energy at 298.15 K (Hartree): -403.102519
Enthalpy at 298.15 K (Hartree): -403.101575
Free energy at 298.15 K (Hartree): -403.146323
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1903.081057295
Atomization energy at 298.15 K (kcal/mol): -1915.156840491
Atomization enthalpy at 298.15 K (kcal/mol): -1926.418744514
Atomization free energy at 298.15 K (kcal/mol): -1768.620311302