Molecule SMILES: CCc1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.20226, 1.09293, 0.85267
Dipole moment mu (Debye): 1.6426
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1363.5145
Zero-point vibrational energy (Hartree): 0.148616
Internal energy at 0 K (Hartree): -435.311318
Internal energy at 298.15 K (Hartree): -435.301861
Enthalpy at 298.15 K (Hartree): -435.300917
Free energy at 298.15 K (Hartree): -435.346464
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1731.1963020511
Atomization energy at 298.15 K (kcal/mol): -1741.259036375
Atomization enthalpy at 298.15 K (kcal/mol): -1751.334948388
Atomization free energy at 298.15 K (kcal/mol): -1609.756995317